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

C25H31FN4O3 — CID 176586281

IUPAC(2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C1CCCC1
InChIInChI=1S/C25H31FN4O3/c1-16(27-2)24(32)28-23(18-5-3-4-6-18)25(33)30-12-11-19-13-22(31)29(15-21(19)30)14-17-7-9-20(26)10-8-17/h7-10,13,15-16,18,23,27H,3-6,11-12,14H2,1-2H3,(H,28,32)/t16-,23-/m0/s1
InChIKeyREAJVPAPONQUOT-HJPURHCSSA-N
MW454.55 g/mol
LogP2.21
Rot. Bonds7

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

(2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 176586281) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID176586281
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name(2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C1CCCC1
InChIInChI=1S/C25H31FN4O3/c1-16(27-2)24(32)28-23(18-5-3-4-6-18)25(33)30-12-11-19-13-22(31)29(15-21(19)30)14-17-7-9-20(26)10-8-17/h7-10,13,15-16,18,23,27H,3-6,11-12,14H2,1-2H3,(H,28,32)/t16-,23-/m0/s1
InChIKeyREAJVPAPONQUOT-HJPURHCSSA-N
XLogP2.21
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 176586281) is (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C1CCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is REAJVPAPONQUOT-HJPURHCSSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-16(27-2)24(32)28-23(18-5-3-4-6-18)25(33)30-12-11-19-13-22(31)29(15-21(19)30)14-17-7-9-20(26)10-8-17/h7-10,13,15-16,18,23,27H,3-6,11-12,14H2,1-2H3,(H,28,32)/t16-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 454.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 176586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).