4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

C26H36ClF2N5O4S — CID 161333910

About 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (PubChem CID 161333910) has the molecular formula C26H36ClF2N5O4S and a molecular weight of 588.12 g/mol. Its IUPAC name is 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

Molecular Properties

• Compound Name: 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• PubChem CID: 161333910
• Molecular Formula: C26H36ClF2N5O4S
• Molecular Weight: 588.12 g/mol
• Exact Mass: 587.21
• IUPAC Name: 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(N[C@@H]2CCCCC2(F)F)cc1OC.O=S=O
• InChI: InChI=1S/C26H36ClF2N5O2.O2S/c1-4-34-24(22(27)23(33-34)25(35)31-14-17-10-8-16(2)9-11-17)18-15-30-21(13-19(18)36-3)32-20-7-5-6-12-26(20,28)29;1-3-2/h13,15-17,20H,4-12,14H2,1-3H3,(H,30,32)(H,31,35);/t16?,17?,20-;/m1./s1
• InChIKey: VLTWNGWYCQUZPK-MELWDYAYSA-N
• XLogP: 5.50
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.12
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The IUPAC name of 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (CID 161333910) is 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

What is the SMILES notation for 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The canonical SMILES for 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(N[C@@H]2CCCCC2(F)F)cc1OC.O=S=O.

What is the InChIKey of 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The InChIKey is VLTWNGWYCQUZPK-MELWDYAYSA-N. The full InChI is InChI=1S/C26H36ClF2N5O2.O2S/c1-4-34-24(22(27)23(33-34)25(35)31-14-17-10-8-16(2)9-11-17)18-15-30-21(13-19(18)36-3)32-20-7-5-6-12-26(20,28)29;1-3-2/h13,15-17,20H,4-12,14H2,1-3H3,(H,30,32)(H,31,35);/t16?,17?,20-;/m1./s1.

What are the key properties of 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide has a molecular weight of 588.12 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-methoxy-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is sourced from PubChem (CID 161333910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).