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

C25H33ClF5N5O6S — CID 146286156

IUPAC4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@@]2(O)CC[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/C25H33ClF5N5O6S/c1-5-36-20(14-10-32-17(9-15(14)42-22(27)28)34-23(2,3)11-25(29,30)31)18(26)19(35-36)21(38)33-12-24(39)7-6-13(8-16(24)37)43(4,40)41/h9-10,13,16,22,37,39H,5-8,11-12H2,1-4H3,(H,32,34)(H,33,38)/t13-,16-,24-/m0/s1
InChIKeyJSWXCXQCFVAIRN-XIKBYKQQSA-N
MW662.08 g/mol
LogP3.78
Rot. Bonds11

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

4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 146286156) has the molecular formula C25H33ClF5N5O6S and a molecular weight of 662.08 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
PubChem CID146286156
Molecular FormulaC25H33ClF5N5O6S
Molecular Weight662.08 g/mol
Exact Mass661.18
IUPAC Name4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@@]2(O)CC[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/C25H33ClF5N5O6S/c1-5-36-20(14-10-32-17(9-15(14)42-22(27)28)34-23(2,3)11-25(29,30)31)18(26)19(35-36)21(38)33-12-24(39)7-6-13(8-16(24)37)43(4,40)41/h9-10,13,16,22,37,39H,5-8,11-12H2,1-4H3,(H,32,34)(H,33,38)/t13-,16-,24-/m0/s1
InChIKeyJSWXCXQCFVAIRN-XIKBYKQQSA-N
XLogP3.78
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.08
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-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 49
CID 146286291
US10975057, Example 5
CID 146286319
US10975057, Example 97
CID 156231188
US10975057, Example 1
CID 146286150
US10975057, Example 4
CID 146286153
US10975057, Example 2
CID 146286157
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-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide (CID 146286156) is 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-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]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@@]2(O)CC[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]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is JSWXCXQCFVAIRN-XIKBYKQQSA-N. The full InChI is InChI=1S/C25H33ClF5N5O6S/c1-5-36-20(14-10-32-17(9-15(14)42-22(27)28)34-23(2,3)11-25(29,30)31)18(26)19(35-36)21(38)33-12-24(39)7-6-13(8-16(24)37)43(4,40)41/h9-10,13,16,22,37,39H,5-8,11-12H2,1-4H3,(H,32,34)(H,33,38)/t13-,16-,24-/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]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?
4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 662.08 g/mol, XLogP of 3.78, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146286156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).