5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C35H33F3N4O2 — CID 129128560

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc2cc(C)c(C)cc21
InChIInChI=1S/C35H33F3N4O2/c1-5-31(42-12-10-24-13-20(2)21(3)14-32(24)42)35(44)41-30(17-22-15-25(36)19-26(37)16-22)33-27(7-6-11-40-33)23-8-9-29(38)28(18-23)34(43)39-4/h6-16,18-19,30-31H,5,17H2,1-4H3,(H,39,43)(H,41,44)/t30-,31?/m0/s1
InChIKeyREPGQJMLURVBRH-FSRLHOSWSA-N
MW598.67 g/mol
LogP7.15
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 129128560) has the molecular formula C35H33F3N4O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID129128560
Molecular FormulaC35H33F3N4O2
Molecular Weight598.67 g/mol
Exact Mass598.26
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc2cc(C)c(C)cc21
InChIInChI=1S/C35H33F3N4O2/c1-5-31(42-12-10-24-13-20(2)21(3)14-32(24)42)35(44)41-30(17-22-15-25(36)19-26(37)16-22)33-27(7-6-11-40-33)23-8-9-29(38)28(18-23)34(43)39-4/h6-16,18-19,30-31H,5,17H2,1-4H3,(H,39,43)(H,41,44)/t30-,31?/m0/s1
InChIKeyREPGQJMLURVBRH-FSRLHOSWSA-N
XLogP7.15
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 129128560) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc2cc(C)c(C)cc21.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is REPGQJMLURVBRH-FSRLHOSWSA-N. The full InChI is InChI=1S/C35H33F3N4O2/c1-5-31(42-12-10-24-13-20(2)21(3)14-32(24)42)35(44)41-30(17-22-15-25(36)19-26(37)16-22)33-27(7-6-11-40-33)23-8-9-29(38)28(18-23)34(43)39-4/h6-16,18-19,30-31H,5,17H2,1-4H3,(H,39,43)(H,41,44)/t30-,31?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 598.67 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 129128560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).