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

C24H33ClF3N5O3S — CID 146286239

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

4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 146286239) has the molecular formula C24H33ClF3N5O3S and a molecular weight of 564.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide
• PubChem CID: 146286239
• Molecular Formula: C24H33ClF3N5O3S
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.19
• IUPAC Name: 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)C(F)(F)F)cc1C
• InChI: InChI=1S/C24H33ClF3N5O3S/c1-6-33-21(17-13-29-18(11-14(17)2)31-23(3,4)24(26,27)28)19(25)20(32-33)22(34)30-12-15-7-9-16(10-8-15)37(5,35)36/h11,13,15-16H,6-10,12H2,1-5H3,(H,29,31)(H,30,34)
• InChIKey: LHUPQURRVLENLQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide (CID 146286239) is 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)C(F)(F)F)cc1C.

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

The InChIKey is LHUPQURRVLENLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF3N5O3S/c1-6-33-21(17-13-29-18(11-14(17)2)31-23(3,4)24(26,27)28)19(25)20(32-33)22(34)30-12-15-7-9-16(10-8-15)37(5,35)36/h11,13,15-16H,6-10,12H2,1-5H3,(H,29,31)(H,30,34).

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

4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 564.07 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).