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

C24H29FN4O3 — CID 176586260

IUPAC(2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC1CC1)C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C24H29FN4O3/c1-15(26-2)23(31)27-20(11-16-3-4-16)24(32)29-10-9-18-12-22(30)28(14-21(18)29)13-17-5-7-19(25)8-6-17/h5-8,12,14-16,20,26H,3-4,9-11,13H2,1-2H3,(H,27,31)/t15-,20-/m0/s1
InChIKeyDNFLHVOPOBFLIK-YWZLYKJASA-N
MW440.52 g/mol
LogP1.82
Rot. Bonds8

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

(2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (PubChem CID 176586260) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
PubChem CID176586260
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC1CC1)C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C24H29FN4O3/c1-15(26-2)23(31)27-20(11-16-3-4-16)24(32)29-10-9-18-12-22(30)28(14-21(18)29)13-17-5-7-19(25)8-6-17/h5-8,12,14-16,20,26H,3-4,9-11,13H2,1-2H3,(H,27,31)/t15-,20-/m0/s1
InChIKeyDNFLHVOPOBFLIK-YWZLYKJASA-N
XLogP1.82
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (CID 176586260) is (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](CC1CC1)C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21.
What is the InChIKey of (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The InChIKey is DNFLHVOPOBFLIK-YWZLYKJASA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-15(26-2)23(31)27-20(11-16-3-4-16)24(32)29-10-9-18-12-22(30)28(14-21(18)29)13-17-5-7-19(25)8-6-17/h5-8,12,14-16,20,26H,3-4,9-11,13H2,1-2H3,(H,27,31)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide has a molecular weight of 440.52 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 176586260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).