(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C24H31FN4O3 — CID 175664847

IUPAC(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C(C)(C)C
InChIInChI=1S/C24H31FN4O3/c1-15(26-5)22(31)27-21(24(2,3)4)23(32)29-11-10-17-12-20(30)28(14-19(17)29)13-16-6-8-18(25)9-7-16/h6-9,12,14-15,21,26H,10-11,13H2,1-5H3,(H,27,31)/t15-,21+/m0/s1
InChIKeyGLFJXJPGQTYRCL-YCRPNKLZSA-N
MW442.54 g/mol
LogP2.06
Rot. Bonds6

About (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 175664847) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID175664847
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C(C)(C)C
InChIInChI=1S/C24H31FN4O3/c1-15(26-5)22(31)27-21(24(2,3)4)23(32)29-11-10-17-12-20(30)28(14-19(17)29)13-16-6-8-18(25)9-7-16/h6-9,12,14-15,21,26H,10-11,13H2,1-5H3,(H,27,31)/t15-,21+/m0/s1
InChIKeyGLFJXJPGQTYRCL-YCRPNKLZSA-N
XLogP2.06
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 175664847) is (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is GLFJXJPGQTYRCL-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-15(26-5)22(31)27-21(24(2,3)4)23(32)29-11-10-17-12-20(30)28(14-19(17)29)13-16-6-8-18(25)9-7-16/h6-9,12,14-15,21,26H,10-11,13H2,1-5H3,(H,27,31)/t15-,21+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 442.54 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 175664847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).