4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H33ClF3N5O4S — CID 146286301

About 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286301) has the molecular formula C25H33ClF3N5O4S and a molecular weight of 592.08 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146286301
• Molecular Formula: C25H33ClF3N5O4S
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.19
• IUPAC Name: 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N2CC(CC(F)(F)F)C2)cc1OC
• InChI: InChI=1S/C25H33ClF3N5O4S/c1-4-34-23(18-12-30-20(9-19(18)38-2)33-13-16(14-33)10-25(27,28)29)21(26)22(32-34)24(35)31-11-15-5-7-17(8-6-15)39(3,36)37/h9,12,15-17H,4-8,10-11,13-14H2,1-3H3,(H,31,35)
• InChIKey: JVHTUFYUHQIANO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286301) is 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N2CC(CC(F)(F)F)C2)cc1OC.

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

The InChIKey is JVHTUFYUHQIANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N5O4S/c1-4-34-23(18-12-30-20(9-19(18)38-2)33-13-16(14-33)10-25(27,28)29)21(26)22(32-34)24(35)31-11-15-5-7-17(8-6-15)39(3,36)37/h9,12,15-17H,4-8,10-11,13-14H2,1-3H3,(H,31,35).

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

4-chloro-1-ethyl-5-[4-methoxy-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 592.08 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 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-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).