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

C25H32ClF6N5O4S — CID 146286264

IUPAC4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]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(F)(F)F
InChIInChI=1S/C25H32ClF6N5O4S/c1-5-37-20(15-11-33-17(10-16(15)25(30,31)32)35-22(2,3)12-24(27,28)29)18(26)19(36-37)21(38)34-13-23(39)8-6-14(7-9-23)42(4,40)41/h10-11,14,39H,5-9,12-13H2,1-4H3,(H,33,35)(H,34,38)
InChIKeyAYMJYUZTPDYROE-UHFFFAOYSA-N
MW648.07 g/mol
LogP5.23
Rot. Bonds9

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

4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 146286264) has the molecular formula C25H32ClF6N5O4S and a molecular weight of 648.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID146286264
Molecular FormulaC25H32ClF6N5O4S
Molecular Weight648.07 g/mol
Exact Mass647.18
IUPAC Name4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]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(F)(F)F
InChIInChI=1S/C25H32ClF6N5O4S/c1-5-37-20(15-11-33-17(10-16(15)25(30,31)32)35-22(2,3)12-24(27,28)29)18(26)19(36-37)21(38)34-13-23(39)8-6-14(7-9-23)42(4,40)41/h10-11,14,39H,5-9,12-13H2,1-4H3,(H,33,35)(H,34,38)
InChIKeyAYMJYUZTPDYROE-UHFFFAOYSA-N
XLogP5.23
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.07
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide (CID 146286264) is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]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(F)(F)F.
What is the InChIKey of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is AYMJYUZTPDYROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF6N5O4S/c1-5-37-20(15-11-33-17(10-16(15)25(30,31)32)35-22(2,3)12-24(27,28)29)18(26)19(36-37)21(38)34-13-23(39)8-6-14(7-9-23)42(4,40)41/h10-11,14,39H,5-9,12-13H2,1-4H3,(H,33,35)(H,34,38).
What are the key properties of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 648.07 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-(trifluoromethyl)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).