2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

C22H19BrClF2N9 — CID 170646247

About 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (PubChem CID 170646247) has the molecular formula C22H19BrClF2N9 and a molecular weight of 562.81 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
• PubChem CID: 170646247
• Molecular Formula: C22H19BrClF2N9
• Molecular Weight: 562.81 g/mol
• Exact Mass: 561.06
• IUPAC Name: 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(N[C@@H]2CCC[C@H](n3cnc4cnc(Cl)c(Br)c43)C2)nc1-c1cnn(CC(F)F)c1
• InChI: InChI=1S/C22H19BrClF2N9/c23-18-20-16(8-28-21(18)24)30-11-35(20)15-3-1-2-14(4-15)32-22-29-6-12(5-27)19(33-22)13-7-31-34(9-13)10-17(25)26/h6-9,11,14-15,17H,1-4,10H2,(H,29,32,33)/t14-,15+/m1/s1
• InChIKey: OIOJPZOTRHFIQQ-CABCVRRESA-N
• XLogP: 5.23
• TPSA: 110.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.81
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (CID 170646247) is 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N[C@@H]2CCC[C@H](n3cnc4cnc(Cl)c(Br)c43)C2)nc1-c1cnn(CC(F)F)c1.

What is the InChIKey of 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?

The InChIKey is OIOJPZOTRHFIQQ-CABCVRRESA-N. The full InChI is InChI=1S/C22H19BrClF2N9/c23-18-20-16(8-28-21(18)24)30-11-35(20)15-3-1-2-14(4-15)32-22-29-6-12(5-27)19(33-22)13-7-31-34(9-13)10-17(25)26/h6-9,11,14-15,17H,1-4,10H2,(H,29,32,33)/t14-,15+/m1/s1.

What are the key properties of 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?

2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile has a molecular weight of 562.81 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170646247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).