1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide

C26H36ClF3N4O5S — CID 146287281

About 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide

1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 146287281) has the molecular formula C26H36ClF3N4O5S and a molecular weight of 609.11 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• PubChem CID: 146287281
• Molecular Formula: C26H36ClF3N4O5S
• Molecular Weight: 609.11 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• SMILES: COc1cc(N[C@H](C)C(F)(F)F)ccc1-c1c(Cl)c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn1C(C)(C)C
• InChI: InChI=1S/C26H36ClF3N4O5S/c1-15(26(28,29)30)32-16-7-8-18(19(13-16)39-5)22-20(27)21(33-34(22)24(2,3)4)23(35)31-14-25(36)11-9-17(10-12-25)40(6,37)38/h7-8,13,15,17,32,36H,9-12,14H2,1-6H3,(H,31,35)/t15-,17?,25?/m1/s1
• InChIKey: PCCVSGIMAUWJSC-SPKFROENSA-N
• XLogP: 4.78
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (CID 146287281) is 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is COc1cc(N[C@H](C)C(F)(F)F)ccc1-c1c(Cl)c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn1C(C)(C)C.

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

The InChIKey is PCCVSGIMAUWJSC-SPKFROENSA-N. The full InChI is InChI=1S/C26H36ClF3N4O5S/c1-15(26(28,29)30)32-16-7-8-18(19(13-16)39-5)22-20(27)21(33-34(22)24(2,3)4)23(35)31-14-25(36)11-9-17(10-12-25)40(6,37)38/h7-8,13,15,17,32,36H,9-12,14H2,1-6H3,(H,31,35)/t15-,17?,25?/m1/s1.

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

1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 609.11 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-chloro-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).