3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide

C33H32F4N6O3 — CID 59510600

IUPAC3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C33H32F4N6O3/c1-19(38-2)30(44)40-29-32(46)43(28(17-39-29)21-6-5-7-23(14-21)31(45)41(3)4)18-20-12-24(33(35,36)37)16-26(13-20)42-11-10-22-15-25(34)8-9-27(22)42/h5-9,12-17,19,38H,10-11,18H2,1-4H3,(H,39,40,44)/t19-/m0/s1
InChIKeyFTWDHEOTLSPVSY-IBGZPJMESA-N
MW636.65 g/mol
LogP5.06
Rot. Bonds8

About 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide

3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 59510600) has the molecular formula C33H32F4N6O3 and a molecular weight of 636.65 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID59510600
Molecular FormulaC33H32F4N6O3
Molecular Weight636.65 g/mol
Exact Mass636.25
IUPAC Name3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C33H32F4N6O3/c1-19(38-2)30(44)40-29-32(46)43(28(17-39-29)21-6-5-7-23(14-21)31(45)41(3)4)18-20-12-24(33(35,36)37)16-26(13-20)42-11-10-22-15-25(34)8-9-27(22)42/h5-9,12-17,19,38H,10-11,18H2,1-4H3,(H,39,40,44)/t19-/m0/s1
InChIKeyFTWDHEOTLSPVSY-IBGZPJMESA-N
XLogP5.06
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide (CID 59510600) is 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide is CN[C@@H](C)C(=O)Nc1ncc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is FTWDHEOTLSPVSY-IBGZPJMESA-N. The full InChI is InChI=1S/C33H32F4N6O3/c1-19(38-2)30(44)40-29-32(46)43(28(17-39-29)21-6-5-7-23(14-21)31(45)41(3)4)18-20-12-24(33(35,36)37)16-26(13-20)42-11-10-22-15-25(34)8-9-27(22)42/h5-9,12-17,19,38H,10-11,18H2,1-4H3,(H,39,40,44)/t19-/m0/s1.
What are the key properties of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 636.65 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59510600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).