(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide

C22H22FN5O3 — CID 46188367

IUPAC(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide
SMILESCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3/c1-11-17(27-8-9-27)20(30)16-18(19(11)29)28-7-6-15(21(28)26-16)25-22(31)14(24)10-12-2-4-13(23)5-3-12/h2-5,14-15H,6-10,24H2,1H3,(H,25,31)/t14-,15-/m0/s1
InChIKeyGGGKGGAKYLLDIZ-GJZGRUSLSA-N
MW423.45 g/mol
LogP1.12
Rot. Bonds5

About (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide

(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 46188367) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide
PubChem CID46188367
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide
SMILESCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3/c1-11-17(27-8-9-27)20(30)16-18(19(11)29)28-7-6-15(21(28)26-16)25-22(31)14(24)10-12-2-4-13(23)5-3-12/h2-5,14-15H,6-10,24H2,1H3,(H,25,31)/t14-,15-/m0/s1
InChIKeyGGGKGGAKYLLDIZ-GJZGRUSLSA-N
XLogP1.12
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide (CID 46188367) is (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide is CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H](N)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is GGGKGGAKYLLDIZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-11-17(27-8-9-27)20(30)16-18(19(11)29)28-7-6-15(21(28)26-16)25-22(31)14(24)10-12-2-4-13(23)5-3-12/h2-5,14-15H,6-10,24H2,1H3,(H,25,31)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide?
(2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 423.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 46188367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).