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

C26H36ClF3N4O4S — CID 146287488

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

1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287488) has the molecular formula C26H36ClF3N4O4S and a molecular weight of 593.11 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146287488
• Molecular Formula: C26H36ClF3N4O4S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.21
• IUPAC Name: 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: COc1cc(NC(C)C(F)(F)F)ccc1-c1c(Cl)c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nn1C(C)(C)C
• InChI: InChI=1S/C26H36ClF3N4O4S/c1-15(26(28,29)30)32-17-9-12-19(20(13-17)38-5)23-21(27)22(33-34(23)25(2,3)4)24(35)31-14-16-7-10-18(11-8-16)39(6,36)37/h9,12-13,15-16,18,32H,7-8,10-11,14H2,1-6H3,(H,31,35)
• InChIKey: WWVSVWFQQAZIFP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287488) is 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is COc1cc(NC(C)C(F)(F)F)ccc1-c1c(Cl)c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nn1C(C)(C)C.

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

The InChIKey is WWVSVWFQQAZIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClF3N4O4S/c1-15(26(28,29)30)32-17-9-12-19(20(13-17)38-5)23-21(27)22(33-34(23)25(2,3)4)24(35)31-14-16-7-10-18(11-8-16)39(6,36)37/h9,12-13,15-16,18,32H,7-8,10-11,14H2,1-6H3,(H,31,35).

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

1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 593.11 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).