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

C26H35ClF5N5O4S — CID 146286247

IUPAC4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1C(C)(F)F
InChIInChI=1S/C26H35ClF5N5O4S/c1-6-37-21(16-12-33-18(11-17(16)24(4,28)29)35-23(2,3)13-26(30,31)32)19(27)20(36-37)22(38)34-14-25(39)9-7-15(8-10-25)42(5,40)41/h11-12,15,39H,6-10,13-14H2,1-5H3,(H,33,35)(H,34,38)
InChIKeyPIWLACKOZWCPOM-UHFFFAOYSA-N
MW644.11 g/mol
LogP5.32
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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286247) has the molecular formula C26H35ClF5N5O4S and a molecular weight of 644.11 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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286247
Molecular FormulaC26H35ClF5N5O4S
Molecular Weight644.11 g/mol
Exact Mass643.20
IUPAC Name4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1C(C)(F)F
InChIInChI=1S/C26H35ClF5N5O4S/c1-6-37-21(16-12-33-18(11-17(16)24(4,28)29)35-23(2,3)13-26(30,31)32)19(27)20(36-37)22(38)34-14-25(39)9-7-15(8-10-25)42(5,40)41/h11-12,15,39H,6-10,13-14H2,1-5H3,(H,33,35)(H,34,38)
InChIKeyPIWLACKOZWCPOM-UHFFFAOYSA-N
XLogP5.32
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.11
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286247) is 4-chloro-5-[4-(1,1-difluoroethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is PIWLACKOZWCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF5N5O4S/c1-6-37-21(16-12-33-18(11-17(16)24(4,28)29)35-23(2,3)13-26(30,31)32)19(27)20(36-37)22(38)34-14-25(39)9-7-15(8-10-25)42(5,40)41/h11-12,15,39H,6-10,13-14H2,1-5H3,(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-[(1-hydroxy-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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 644.11 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).