1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide

C28H19F5N4O3S — CID 135236185

IUPAC1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc2cc(C(N)=O)n(-c3cc(-c4ccc(C(F)(F)F)nc4)cc(-c4ccc(F)cc4F)c3)c2c1
InChIInChI=1S/C28H19F5N4O3S/c1-41(39,40)36-20-5-2-15-11-25(27(34)38)37(24(15)13-20)21-9-17(16-3-7-26(35-14-16)28(31,32)33)8-18(10-21)22-6-4-19(29)12-23(22)30/h2-14,36H,1H3,(H2,34,38)
InChIKeyBJIORJCPTXJTOA-UHFFFAOYSA-N
MW586.54 g/mol
LogP6.13
Rot. Bonds6

About 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide

1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide (PubChem CID 135236185) has the molecular formula C28H19F5N4O3S and a molecular weight of 586.54 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide
PubChem CID135236185
Molecular FormulaC28H19F5N4O3S
Molecular Weight586.54 g/mol
Exact Mass586.11
IUPAC Name1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc2cc(C(N)=O)n(-c3cc(-c4ccc(C(F)(F)F)nc4)cc(-c4ccc(F)cc4F)c3)c2c1
InChIInChI=1S/C28H19F5N4O3S/c1-41(39,40)36-20-5-2-15-11-25(27(34)38)37(24(15)13-20)21-9-17(16-3-7-26(35-14-16)28(31,32)33)8-18(10-21)22-6-4-19(29)12-23(22)30/h2-14,36H,1H3,(H2,34,38)
InChIKeyBJIORJCPTXJTOA-UHFFFAOYSA-N
XLogP6.13
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?
The IUPAC name of 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide (CID 135236185) is 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide is CS(=O)(=O)Nc1ccc2cc(C(N)=O)n(-c3cc(-c4ccc(C(F)(F)F)nc4)cc(-c4ccc(F)cc4F)c3)c2c1.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?
The InChIKey is BJIORJCPTXJTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N4O3S/c1-41(39,40)36-20-5-2-15-11-25(27(34)38)37(24(15)13-20)21-9-17(16-3-7-26(35-14-16)28(31,32)33)8-18(10-21)22-6-4-19(29)12-23(22)30/h2-14,36H,1H3,(H2,34,38).
What are the key properties of 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?
1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide has a molecular weight of 586.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide is sourced from PubChem (CID 135236185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).