3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile

C22H18F5N9 — CID 170646283

About 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile

3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 170646283) has the molecular formula C22H18F5N9 and a molecular weight of 503.44 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile
• PubChem CID: 170646283
• Molecular Formula: C22H18F5N9
• Molecular Weight: 503.44 g/mol
• Exact Mass: 503.16
• IUPAC Name: 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile
• SMILES: N#Cc1cnc2c(c1)ncn2[C@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)F)c3)n2)C1
• InChI: InChI=1S/C22H18F5N9/c23-18(24)10-35-9-13(7-32-35)19-16(22(25,26)27)8-30-21(34-19)33-14-1-2-15(4-14)36-11-31-17-3-12(5-28)6-29-20(17)36/h3,6-9,11,14-15,18H,1-2,4,10H2,(H,30,33,34)/t14-,15+/m1/s1
• InChIKey: RVQBAAAIYBMWKH-CABCVRRESA-N
• XLogP: 4.45
• TPSA: 110.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile?

The IUPAC name of 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile (CID 170646283) is 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile.

What is the SMILES notation for 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile?

The canonical SMILES for 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2c(c1)ncn2[C@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)F)c3)n2)C1.

What is the InChIKey of 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile?

The InChIKey is RVQBAAAIYBMWKH-CABCVRRESA-N. The full InChI is InChI=1S/C22H18F5N9/c23-18(24)10-35-9-13(7-32-35)19-16(22(25,26)27)8-30-21(34-19)33-14-1-2-15(4-14)36-11-31-17-3-12(5-28)6-29-20(17)36/h3,6-9,11,14-15,18H,1-2,4,10H2,(H,30,33,34)/t14-,15+/m1/s1.

What are the key properties of 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile?

3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 503.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 170646283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).