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

C33H33F2N5O3 — CID 25106653

IUPAC3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C33H33F2N5O3/c1-20(36-2)31(41)37-28-9-11-30(22-6-5-7-24(16-22)32(42)38(3)4)40(33(28)43)19-21-14-26(35)18-27(15-21)39-13-12-23-17-25(34)8-10-29(23)39/h5-11,14-18,20,36H,12-13,19H2,1-4H3,(H,37,41)/t20-/m0/s1
InChIKeyXFMPCXWNNJARRV-FQEVSTJZSA-N
MW585.66 g/mol
LogP4.78
Rot. Bonds8

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

3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 25106653) has the molecular formula C33H33F2N5O3 and a molecular weight of 585.66 g/mol. Its IUPAC name is 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide
PubChem CID25106653
Molecular FormulaC33H33F2N5O3
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C33H33F2N5O3/c1-20(36-2)31(41)37-28-9-11-30(22-6-5-7-24(16-22)32(42)38(3)4)40(33(28)43)19-21-14-26(35)18-27(15-21)39-13-12-23-17-25(34)8-10-29(23)39/h5-11,14-18,20,36H,12-13,19H2,1-4H3,(H,37,41)/t20-/m0/s1
InChIKeyXFMPCXWNNJARRV-FQEVSTJZSA-N
XLogP4.78
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide (CID 25106653) is 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide is CN[C@@H](C)C(=O)Nc1ccc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1=O.
What is the InChIKey of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is XFMPCXWNNJARRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H33F2N5O3/c1-20(36-2)31(41)37-28-9-11-30(22-6-5-7-24(16-22)32(42)38(3)4)40(33(28)43)19-21-14-26(35)18-27(15-21)39-13-12-23-17-25(34)8-10-29(23)39/h5-11,14-18,20,36H,12-13,19H2,1-4H3,(H,37,41)/t20-/m0/s1.
What are the key properties of 3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide?
3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 585.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 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-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25106653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).