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

C25H35ClF3N5O4S — CID 146286291

IUPAC4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC
InChIInChI=1S/C25H35ClF3N5O4S/c1-6-34-22(17-13-30-19(11-18(17)38-4)32-24(2,3)14-25(27,28)29)20(26)21(33-34)23(35)31-12-15-7-9-16(10-8-15)39(5,36)37/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,30,32)(H,31,35)
InChIKeyLQXNGPZCHXEYAB-UHFFFAOYSA-N
MW594.10 g/mol
LogP5.10
Rot. Bonds10

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

4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286291) has the molecular formula C25H35ClF3N5O4S and a molecular weight of 594.10 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286291
Molecular FormulaC25H35ClF3N5O4S
Molecular Weight594.10 g/mol
Exact Mass593.21
IUPAC Name4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC
InChIInChI=1S/C25H35ClF3N5O4S/c1-6-34-22(17-13-30-19(11-18(17)38-4)32-24(2,3)14-25(27,28)29)20(26)21(33-34)23(35)31-12-15-7-9-16(10-8-15)39(5,36)37/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,30,32)(H,31,35)
InChIKeyLQXNGPZCHXEYAB-UHFFFAOYSA-N
XLogP5.10
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

US10975057, Example 10
CID 146286231
US10975057, Example 33
CID 146286247
US10975057, Example 82
CID 146286264
US10975057, Example 5
CID 146286319
US10975057, Example 32
CID 146286326
US10975057, Example 97
CID 156231188
US10975057, Example 1
CID 146286150
US10975057, Example 4
CID 146286153
US10975057, Example 6
CID 146286156
US10975057, Example 7
CID 146286158
US10975057, Example 46
CID 146286194
US10975057, Example 43
CID 146286197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286291) is 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-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-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC.
What is the InChIKey of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is LQXNGPZCHXEYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N5O4S/c1-6-34-22(17-13-30-19(11-18(17)38-4)32-24(2,3)14-25(27,28)29)20(26)21(33-34)23(35)31-12-15-7-9-16(10-8-15)39(5,36)37/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,30,32)(H,31,35).
What are the key properties of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-5-[4-methoxy-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 594.10 g/mol, XLogP of 5.10, 10 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-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).