4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H31ClF3N5O2 — CID 153296196

About 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296196) has the molecular formula C25H31ClF3N5O2 and a molecular weight of 526.00 g/mol. Its IUPAC name is 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 153296196
• Molecular Formula: C25H31ClF3N5O2
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.21
• IUPAC Name: 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: COc1cc(N[C@H](C)C(F)(F)F)ccc1-c1c(Cl)c(C(=O)NCC2CCC(C)CC2)nn1CCC#N
• InChI: InChI=1S/C25H31ClF3N5O2/c1-15-5-7-17(8-6-15)14-31-24(35)22-21(26)23(34(33-22)12-4-11-30)19-10-9-18(13-20(19)36-3)32-16(2)25(27,28)29/h9-10,13,15-17,32H,4-8,12,14H2,1-3H3,(H,31,35)/t15?,16-,17?/m1/s1
• InChIKey: OTLJOZQAWLHRCD-AQFXKWCLSA-N
• XLogP: 6.04
• TPSA: 91.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296196) is 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is COc1cc(N[C@H](C)C(F)(F)F)ccc1-c1c(Cl)c(C(=O)NCC2CCC(C)CC2)nn1CCC#N.

What is the InChIKey of 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is OTLJOZQAWLHRCD-AQFXKWCLSA-N. The full InChI is InChI=1S/C25H31ClF3N5O2/c1-15-5-7-17(8-6-15)14-31-24(35)22-21(26)23(34(33-22)12-4-11-30)19-10-9-18(13-20(19)36-3)32-16(2)25(27,28)29/h9-10,13,15-17,32H,4-8,12,14H2,1-3H3,(H,31,35)/t15?,16-,17?/m1/s1.

What are the key properties of 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).