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

C26H35ClF5N5O3S — CID 146286326

IUPAC4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-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)cc1C(C)(F)F
InChIInChI=1S/C26H35ClF5N5O3S/c1-6-37-22(17-13-33-19(11-18(17)25(4,28)29)35-24(2,3)14-26(30,31)32)20(27)21(36-37)23(38)34-12-15-7-9-16(10-8-15)41(5,39)40/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,33,35)(H,34,38)
InChIKeyPKLGILPJMHIRAG-UHFFFAOYSA-N
MW628.11 g/mol
LogP6.21
Rot. Bonds10

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

4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286326) has the molecular formula C26H35ClF5N5O3S and a molecular weight of 628.11 g/mol. Its IUPAC name is 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286326
Molecular FormulaC26H35ClF5N5O3S
Molecular Weight628.11 g/mol
Exact Mass627.21
IUPAC Name4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-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)cc1C(C)(F)F
InChIInChI=1S/C26H35ClF5N5O3S/c1-6-37-22(17-13-33-19(11-18(17)25(4,28)29)35-24(2,3)14-26(30,31)32)20(27)21(36-37)23(38)34-12-15-7-9-16(10-8-15)41(5,39)40/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,33,35)(H,34,38)
InChIKeyPKLGILPJMHIRAG-UHFFFAOYSA-N
XLogP6.21
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286326) is 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-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)cc1C(C)(F)F.
What is the InChIKey of 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is PKLGILPJMHIRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF5N5O3S/c1-6-37-22(17-13-33-19(11-18(17)25(4,28)29)35-24(2,3)14-26(30,31)32)20(27)21(36-37)23(38)34-12-15-7-9-16(10-8-15)41(5,39)40/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,33,35)(H,34,38).
What are the key properties of 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 628.11 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).