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

C26H36F5N5O5S — CID 146286150

IUPAC5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(C)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H36F5N5O5S/c1-6-36-21(17-12-32-19(11-18(17)41-23(27)28)34-24(3,4)13-26(29,30)31)15(2)20(35-36)22(37)33-14-25(38)9-7-16(8-10-25)42(5,39)40/h11-12,16,23,38H,6-10,13-14H2,1-5H3,(H,32,34)(H,33,37)
InChIKeyYOVGIMCIJPHUJA-UHFFFAOYSA-N
MW625.66 g/mol
LogP4.47
Rot. Bonds11

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

5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide (PubChem CID 146286150) has the molecular formula C26H36F5N5O5S and a molecular weight of 625.66 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
PubChem CID146286150
Molecular FormulaC26H36F5N5O5S
Molecular Weight625.66 g/mol
Exact Mass625.24
IUPAC Name5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(C)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H36F5N5O5S/c1-6-36-21(17-12-32-19(11-18(17)41-23(27)28)34-24(3,4)13-26(29,30)31)15(2)20(35-36)22(37)33-14-25(38)9-7-16(8-10-25)42(5,39)40/h11-12,16,23,38H,6-10,13-14H2,1-5H3,(H,32,34)(H,33,37)
InChIKeyYOVGIMCIJPHUJA-UHFFFAOYSA-N
XLogP4.47
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide (CID 146286150) is 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(C)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is YOVGIMCIJPHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F5N5O5S/c1-6-36-21(17-12-32-19(11-18(17)41-23(27)28)34-24(3,4)13-26(29,30)31)15(2)20(35-36)22(37)33-14-25(38)9-7-16(8-10-25)42(5,39)40/h11-12,16,23,38H,6-10,13-14H2,1-5H3,(H,32,34)(H,33,37).
What are the key properties of 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 625.66 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146286150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).