3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide

C32H31F2N5O3 — CID 66993020

IUPAC3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1
InChIInChI=1S/C32H31F2N5O3/c1-19(35-2)30(40)37-27-8-10-29(21-5-4-6-23(15-21)31(41)36-3)39(32(27)42)18-20-13-25(34)17-26(14-20)38-12-11-22-16-24(33)7-9-28(22)38/h4-10,13-17,19,35H,11-12,18H2,1-3H3,(H,36,41)(H,37,40)
InChIKeyGWLFTJDAXCWTPJ-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.44
Rot. Bonds8

About 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide

3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide (PubChem CID 66993020) has the molecular formula C32H31F2N5O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
PubChem CID66993020
Molecular FormulaC32H31F2N5O3
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1
InChIInChI=1S/C32H31F2N5O3/c1-19(35-2)30(40)37-27-8-10-29(21-5-4-6-23(15-21)31(41)36-3)39(32(27)42)18-20-13-25(34)17-26(14-20)38-12-11-22-16-24(33)7-9-28(22)38/h4-10,13-17,19,35H,11-12,18H2,1-3H3,(H,36,41)(H,37,40)
InChIKeyGWLFTJDAXCWTPJ-UHFFFAOYSA-N
XLogP4.44
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N1-((2S,3S,5R)-3-amino-6-(4-fluorophenylamino)-5-methyl-6-oxo-1-phenylhexan-2-yl)-N3,N3-dipropylisophthalamide
CID 5494423
(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11200735
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184
(2S)-N-{2-[(4-fluorophenyl)amino]ethyl}-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648348
(2S)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648349
R116031
CID 9917716
N-(2,6-diethylphenyl)-2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetamide
CID 1631473
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
CID 71450941
2-(2-oxobenzo[cd]indol-1(2H)-yl)-N-phenylacetamide
CID 951909
N-(1-Isopropyl-2-methyl-propyl)-2-(2-oxo-2H-benzo[cd]indol-1-yl)-acetamide
CID 951912
N-cyclopropyl-3-(4',4'-difluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)-4-methylbenzamide
CID 44250482
1-(4''-trifluoromethyl-biphenyl-2-carbonyl)-2,3-dihydro-1H-indole-5-carboxylic acid ((S)-phenyl-propylcarbamoyl-methyl)-amide
CID 44411574

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide (CID 66993020) is 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1.
What is the InChIKey of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
The InChIKey is GWLFTJDAXCWTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O3/c1-19(35-2)30(40)37-27-8-10-29(21-5-4-6-23(15-21)31(41)36-3)39(32(27)42)18-20-13-25(34)17-26(14-20)38-12-11-22-16-24(33)7-9-28(22)38/h4-10,13-17,19,35H,11-12,18H2,1-3H3,(H,36,41)(H,37,40).
What are the key properties of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide has a molecular weight of 571.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 66993020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).