5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide

C27H29F2N3O5S2 — CID 59986452

IUPAC5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2ccc(F)c(SC)c2)CC1
InChIInChI=1S/C27H29F2N3O5S2/c1-16-4-11-23(36-2)25(12-16)39(34,35)32-19-7-5-18(6-8-19)31-26(33)21-13-17(28)15-30-27(21)37-20-9-10-22(29)24(14-20)38-3/h4,9-15,18-19,32H,5-8H2,1-3H3,(H,31,33)
InChIKeyPTLDUACCHNUZLX-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.21
Rot. Bonds9

About 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide

5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59986452) has the molecular formula C27H29F2N3O5S2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide
PubChem CID59986452
Molecular FormulaC27H29F2N3O5S2
Molecular Weight577.68 g/mol
Exact Mass577.15
IUPAC Name5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2ccc(F)c(SC)c2)CC1
InChIInChI=1S/C27H29F2N3O5S2/c1-16-4-11-23(36-2)25(12-16)39(34,35)32-19-7-5-18(6-8-19)31-26(33)21-13-17(28)15-30-27(21)37-20-9-10-22(29)24(14-20)38-3/h4,9-15,18-19,32H,5-8H2,1-3H3,(H,31,33)
InChIKeyPTLDUACCHNUZLX-UHFFFAOYSA-N
XLogP5.21
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11203736
tert-butyl N-[4-[[[5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]carbamate
CID 142991783
[4-[[2-(3,4-difluorophenoxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591179
N-(1-acetylpiperidin-4-yl)-5-fluoro-2-(3-methyl-4-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984476
5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11283604
N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11455908
[(Z)-but-2-en-2-yl] N-[4-[[2-(3,4-difluorophenoxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 173299381
[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591188
N-[4-[(3,5-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11295208
N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 159168206
N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide
CID 159642889
N-[4-[(2,5-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 10005507

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide (CID 59986452) is 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2ccc(F)c(SC)c2)CC1.
What is the InChIKey of 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is PTLDUACCHNUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5S2/c1-16-4-11-23(36-2)25(12-16)39(34,35)32-19-7-5-18(6-8-19)31-26(33)21-13-17(28)15-30-27(21)37-20-9-10-22(29)24(14-20)38-3/h4,9-15,18-19,32H,5-8H2,1-3H3,(H,31,33).
What are the key properties of 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide?
5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59986452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).