3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide

C30H23F7N4O6S2 — CID 168943470

IUPAC3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide
SMILESCOc1ncc(C(=O)NCC2(S(C)(=O)=O)CC2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C30H23F7N4O6S2/c1-47-27-18(9-14(12-38-27)24(42)39-13-28(7-8-28)49(2,45)46)25(43)41-22-17-5-3-15(29(32,33)34)10-21(17)48-23(22)26(44)40-16-4-6-20(31)19(11-16)30(35,36)37/h3-6,9-12H,7-8,13H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)
InChIKeyPOMKAZKICFKDGQ-UHFFFAOYSA-N
MW732.66 g/mol
LogP6.29
Rot. Bonds9

About 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide

3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide (PubChem CID 168943470) has the molecular formula C30H23F7N4O6S2 and a molecular weight of 732.66 g/mol. Its IUPAC name is 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide
PubChem CID168943470
Molecular FormulaC30H23F7N4O6S2
Molecular Weight732.66 g/mol
Exact Mass732.09
IUPAC Name3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide
SMILESCOc1ncc(C(=O)NCC2(S(C)(=O)=O)CC2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C30H23F7N4O6S2/c1-47-27-18(9-14(12-38-27)24(42)39-13-28(7-8-28)49(2,45)46)25(43)41-22-17-5-3-15(29(32,33)34)10-21(17)48-23(22)26(44)40-16-4-6-20(31)19(11-16)30(35,36)37/h3-6,9-12H,7-8,13H2,1-2H3,(H,39,42)(H,40,44)(H,41,43)
InChIKeyPOMKAZKICFKDGQ-UHFFFAOYSA-N
XLogP6.29
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.66
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-6-methoxypyridine-3-carboxylate
CID 168943205
N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
CID 168943417
3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide
CID 168943483
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(5-iodo-2-methoxybenzoyl)amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943233
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943397
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943393
tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate
CID 168943389
ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 168943283
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943555
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943515
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943239
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[7-(2-hydroxy-2-methylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943275

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide (CID 168943470) is 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide is COc1ncc(C(=O)NCC2(S(C)(=O)=O)CC2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide?
The InChIKey is POMKAZKICFKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F7N4O6S2/c1-47-27-18(9-14(12-38-27)24(42)39-13-28(7-8-28)49(2,45)46)25(43)41-22-17-5-3-15(29(32,33)34)10-21(17)48-23(22)26(44)40-16-4-6-20(31)19(11-16)30(35,36)37/h3-6,9-12H,7-8,13H2,1-2H3,(H,39,42)(H,40,44)(H,41,43).
What are the key properties of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide?
3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide has a molecular weight of 732.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 168943470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).