2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C29H31FN6O3 — CID 143865667

IUPAC2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1CCNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C29H31FN6O3/c1-39-25-5-4-20(30)14-18(25)6-8-31-22-7-9-32-28(37)26(22)27-33-23-15-19-17-36(13-12-35-10-2-3-11-35)29(38)21(19)16-24(23)34-27/h4-5,7,9,14-16H,2-3,6,8,10-13,17H2,1H3,(H,33,34)(H2,31,32,37)
InChIKeyZUROKVFYESNDOV-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.77
Rot. Bonds9

About 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 143865667) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID143865667
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1CCNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C29H31FN6O3/c1-39-25-5-4-20(30)14-18(25)6-8-31-22-7-9-32-28(37)26(22)27-33-23-15-19-17-36(13-12-35-10-2-3-11-35)29(38)21(19)16-24(23)34-27/h4-5,7,9,14-16H,2-3,6,8,10-13,17H2,1H3,(H,33,34)(H2,31,32,37)
InChIKeyZUROKVFYESNDOV-UHFFFAOYSA-N
XLogP3.77
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Related Compounds

2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
(R)-5-((1H-benzo[d]imidazol-5-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52947420
8-(1H-benzimidazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376211
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
3-{[4-(1H-1,3-Benzodiazol-2-YL)phenyl]amino}-2-[(furan-2-YL)methyl]-2,3-dihydro-1H-isoindol-1-one
CID 5307482
2-[4-(3-Diethylcarbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10274172
2-(2-Methoxy-phenyl)-1H-benzoimidazole-4-carboxylic acid amide
CID 10801775
2-(4-(2-(1-acetylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11495159
2-(4-((1-benzoylpiperidin-4-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11496192
2-(4-(2-(1-benzoylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11503709
2-(4-((1-acetylpiperidin-4-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11524000
2-(4-((1-(4-methoxybenzyl)piperidin-4-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11576419

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 143865667) is 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COc1ccc(F)cc1CCNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.
What is the InChIKey of 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is ZUROKVFYESNDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-39-25-5-4-20(30)14-18(25)6-8-31-22-7-9-32-28(37)26(22)27-33-23-15-19-17-36(13-12-35-10-2-3-11-35)29(38)21(19)16-24(23)34-27/h4-5,7,9,14-16H,2-3,6,8,10-13,17H2,1H3,(H,33,34)(H2,31,32,37).
What are the key properties of 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 530.60 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 143865667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).