4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine

C23H20F8N8 — CID 170646270

About 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine

4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine (PubChem CID 170646270) has the molecular formula C23H20F8N8 and a molecular weight of 560.45 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine
• PubChem CID: 170646270
• Molecular Formula: C23H20F8N8
• Molecular Weight: 560.45 g/mol
• Exact Mass: 560.17
• IUPAC Name: 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine
• SMILES: FC(F)Cn1cc(-c2nc(N[C@@H]3CCC[C@H](n4cnc5cc(C(F)(F)F)cnc54)C3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C23H20F8N8/c24-18(25)10-38-9-12(6-35-38)19-16(23(29,30)31)8-33-21(37-19)36-14-2-1-3-15(5-14)39-11-34-17-4-13(22(26,27)28)7-32-20(17)39/h4,6-9,11,14-15,18H,1-3,5,10H2,(H,33,36,37)/t14-,15+/m1/s1
• InChIKey: XVZCBAIBNKDSLB-CABCVRRESA-N
• XLogP: 5.98
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine?

The IUPAC name of 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine (CID 170646270) is 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine?

The canonical SMILES for 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine is FC(F)Cn1cc(-c2nc(N[C@@H]3CCC[C@H](n4cnc5cc(C(F)(F)F)cnc54)C3)ncc2C(F)(F)F)cn1.

What is the InChIKey of 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine?

The InChIKey is XVZCBAIBNKDSLB-CABCVRRESA-N. The full InChI is InChI=1S/C23H20F8N8/c24-18(25)10-38-9-12(6-35-38)19-16(23(29,30)31)8-33-21(37-19)36-14-2-1-3-15(5-14)39-11-34-17-4-13(22(26,27)28)7-32-20(17)39/h4,6-9,11,14-15,18H,1-3,5,10H2,(H,33,36,37)/t14-,15+/m1/s1.

What are the key properties of 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine?

4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine has a molecular weight of 560.45 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 170646270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).