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

C25H33ClF5N5O5S — CID 146286237

IUPAC4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@@H]2CC[C@@H](S(C)(=O)=O)C[C@H]2O)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33ClF5N5O5S/c1-5-36-21(15-11-32-18(9-17(15)41-23(27)28)34-24(2,3)12-25(29,30)31)19(26)20(35-36)22(38)33-10-13-6-7-14(8-16(13)37)42(4,39)40/h9,11,13-14,16,23,37H,5-8,10,12H2,1-4H3,(H,32,34)(H,33,38)/t13-,14+,16+/m0/s1
InChIKeyFRJJOCKYGBFPFZ-SQWLQELKSA-N
MW646.08 g/mol
LogP4.67
Rot. Bonds11

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

4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide (PubChem CID 146286237) has the molecular formula C25H33ClF5N5O5S and a molecular weight of 646.08 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
PubChem CID146286237
Molecular FormulaC25H33ClF5N5O5S
Molecular Weight646.08 g/mol
Exact Mass645.18
IUPAC Name4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@@H]2CC[C@@H](S(C)(=O)=O)C[C@H]2O)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33ClF5N5O5S/c1-5-36-21(15-11-32-18(9-17(15)41-23(27)28)34-24(2,3)12-25(29,30)31)19(26)20(35-36)22(38)33-10-13-6-7-14(8-16(13)37)42(4,39)40/h9,11,13-14,16,23,37H,5-8,10,12H2,1-4H3,(H,32,34)(H,33,38)/t13-,14+,16+/m0/s1
InChIKeyFRJJOCKYGBFPFZ-SQWLQELKSA-N
XLogP4.67
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.08
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-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-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide (CID 146286237) is 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@@H]2CC[C@@H](S(C)(=O)=O)C[C@H]2O)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The InChIKey is FRJJOCKYGBFPFZ-SQWLQELKSA-N. The full InChI is InChI=1S/C25H33ClF5N5O5S/c1-5-36-21(15-11-32-18(9-17(15)41-23(27)28)34-24(2,3)12-25(29,30)31)19(26)20(35-36)22(38)33-10-13-6-7-14(8-16(13)37)42(4,39)40/h9,11,13-14,16,23,37H,5-8,10,12H2,1-4H3,(H,32,34)(H,33,38)/t13-,14+,16+/m0/s1.
What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide has a molecular weight of 646.08 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).