4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C24H33ClF3N5O4S — CID 146286256

About 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286256) has the molecular formula C24H33ClF3N5O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146286256
• Molecular Formula: C24H33ClF3N5O4S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCCCC(F)(F)F)cc1OC
• InChI: InChI=1S/C24H33ClF3N5O4S/c1-4-33-22(17-14-30-19(12-18(17)37-2)29-11-5-10-24(26,27)28)20(25)21(32-33)23(34)31-13-15-6-8-16(9-7-15)38(3,35)36/h12,14-16H,4-11,13H2,1-3H3,(H,29,30)(H,31,34)
• InChIKey: NHZLLKKDEPFKQI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286256) is 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCCCC(F)(F)F)cc1OC.

What is the InChIKey of 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is NHZLLKKDEPFKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF3N5O4S/c1-4-33-22(17-14-30-19(12-18(17)37-2)29-11-5-10-24(26,27)28)20(25)21(32-33)23(34)31-13-15-6-8-16(9-7-15)38(3,35)36/h12,14-16H,4-11,13H2,1-3H3,(H,29,30)(H,31,34).

What are the key properties of 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 580.07 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-5-[4-methoxy-6-(4,4,4-trifluorobutylamino)-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).