4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H33ClF5N5O5S — CID 146286375

About 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286375) has the molecular formula C25H33ClF5N5O5S and a molecular weight of 646.08 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146286375
• Molecular Formula: C25H33ClF5N5O5S
• Molecular Weight: 646.08 g/mol
• Exact Mass: 645.18
• IUPAC Name: 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N[C@@H](C(C)C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C25H33ClF5N5O5S/c1-5-36-20(15-11-32-17(10-16(15)41-23(27)28)34-21(13(2)3)25(29,30)31)18(26)19(35-36)22(37)33-12-24(38)8-6-14(7-9-24)42(4,39)40/h10-11,13-14,21,23,38H,5-9,12H2,1-4H3,(H,32,34)(H,33,37)/t14?,21-,24?/m0/s1
• InChIKey: YZVTUBQSJXYKAF-IKOSXXLFSA-N
• XLogP: 4.67
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.08
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286375) is 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N[C@@H](C(C)C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is YZVTUBQSJXYKAF-IKOSXXLFSA-N. The full InChI is InChI=1S/C25H33ClF5N5O5S/c1-5-36-20(15-11-32-17(10-16(15)41-23(27)28)34-21(13(2)3)25(29,30)31)18(26)19(35-36)22(37)33-12-24(38)8-6-14(7-9-24)42(4,39)40/h10-11,13-14,21,23,38H,5-9,12H2,1-4H3,(H,32,34)(H,33,37)/t14?,21-,24?/m0/s1.

What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 646.08 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-(difluoromethoxy)-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).