Pyr6

CAT: 0127-BUP10210-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10210-02Size:10 mg

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CAS Number

245747-08-4

Synonyms

N-[4-[3,5-Bis (trifluoromethyl) -1H-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide

Purity

=98%

Smiles

Fc1cnccc1C(=O)Nc1ccc(cc1)-n1nc(cc1C(F)(F)F)C(F)(F)F

Chemical Information

N-(4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-3-fluoroisonicotinamide

CAS Number	245747-08-4
PubChem CID	10598093
IUPAC Name	N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
Molecular Formula	C17H9F7N4O
Molecular Weight	418.27
XLogP	3.6
Topological Polar Surface Area	59.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	577

SMILES

C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)

InChIKey

XZIQSOZOLJJMFN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 245747-08-4

CID: 10598093

Formula: C17H9F7N4O

MW: 418.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	418.27
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	418.06645806
Monoisotopic Mass	418.06645806
Topological Polar Surface Area	59.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	577
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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