5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide

C28H17ClF5N3O5S — CID 87168097

IUPAC5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C28H17ClF5N3O5S/c29-16-3-10-23-21(13-16)24(20-2-1-11-35-26(20)38)25(37(23)14-15-12-17(30)4-9-22(15)31)27(39)36-43(40,41)19-7-5-18(6-8-19)42-28(32,33)34/h1-13H,14H2,(H,35,38)(H,36,39)
InChIKeyVUMMNQLJXLRUIJ-UHFFFAOYSA-N
MW637.97 g/mol
LogP5.99
Rot. Bonds7

About 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide

5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide (PubChem CID 87168097) has the molecular formula C28H17ClF5N3O5S and a molecular weight of 637.97 g/mol. Its IUPAC name is 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide
PubChem CID87168097
Molecular FormulaC28H17ClF5N3O5S
Molecular Weight637.97 g/mol
Exact Mass637.05
IUPAC Name5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C28H17ClF5N3O5S/c29-16-3-10-23-21(13-16)24(20-2-1-11-35-26(20)38)25(37(23)14-15-12-17(30)4-9-22(15)31)27(39)36-43(40,41)19-7-5-18(6-8-19)42-28(32,33)34/h1-13H,14H2,(H,35,38)(H,36,39)
InChIKeyVUMMNQLJXLRUIJ-UHFFFAOYSA-N
XLogP5.99
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.97
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
The IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide (CID 87168097) is 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
The canonical SMILES for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide is O=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
The InChIKey is VUMMNQLJXLRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF5N3O5S/c29-16-3-10-23-21(13-16)24(20-2-1-11-35-26(20)38)25(37(23)14-15-12-17(30)4-9-22(15)31)27(39)36-43(40,41)19-7-5-18(6-8-19)42-28(32,33)34/h1-13H,14H2,(H,35,38)(H,36,39).
What are the key properties of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide has a molecular weight of 637.97 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide is sourced from PubChem (CID 87168097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).