PF-05085727 50mg

CAT: 0628-A20098-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A20098-50Size:50 mg

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CAS Number

1415637-72-7

Chemical Information

4-(Azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidine

CAS Number	1415637-72-7
PubChem CID	71488864
IUPAC Name	4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
Molecular Formula	C20H18F3N7
Molecular Weight	413.4
XLogP	3.3
Topological Polar Surface Area	64.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	608

SMILES

CN1C(=C(C=N1)C2=NN(C3=C2C(=NC=N3)N4CCC4)C)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3

InChIKey

SHAVEYUXRBIMLA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1415637-72-7

CID: 71488864

Formula: C20H18F3N7

MW: 413.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	413.4
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	413.15757809
Monoisotopic Mass	413.15757809
Topological Polar Surface Area	64.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608
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