(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C26H33FN4O3 — CID 176586240

IUPAC(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-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)N1CCc2ccn(Cc3ccc(F)cc3)c(=O)c21)C1CCCCC1
InChIInChI=1S/C26H33FN4O3/c1-17(28-2)24(32)29-22(19-6-4-3-5-7-19)25(33)31-15-13-20-12-14-30(26(34)23(20)31)16-18-8-10-21(27)11-9-18/h8-12,14,17,19,22,28H,3-7,13,15-16H2,1-2H3,(H,29,32)/t17-,22+/m0/s1
InChIKeyIIPGUBQNCPNEMG-HTAPYJJXSA-N
MW468.57 g/mol
LogP2.60
Rot. Bonds7

About (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 176586240) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID176586240
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-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)N1CCc2ccn(Cc3ccc(F)cc3)c(=O)c21)C1CCCCC1
InChIInChI=1S/C26H33FN4O3/c1-17(28-2)24(32)29-22(19-6-4-3-5-7-19)25(33)31-15-13-20-12-14-30(26(34)23(20)31)16-18-8-10-21(27)11-9-18/h8-12,14,17,19,22,28H,3-7,13,15-16H2,1-2H3,(H,29,32)/t17-,22+/m0/s1
InChIKeyIIPGUBQNCPNEMG-HTAPYJJXSA-N
XLogP2.60
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-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-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 176586240) is (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-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)N1CCc2ccn(Cc3ccc(F)cc3)c(=O)c21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is IIPGUBQNCPNEMG-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-17(28-2)24(32)29-22(19-6-4-3-5-7-19)25(33)31-15-13-20-12-14-30(26(34)23(20)31)16-18-8-10-21(27)11-9-18/h8-12,14,17,19,22,28H,3-7,13,15-16H2,1-2H3,(H,29,32)/t17-,22+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 468.57 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 176586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).