4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide

C21H24N6O — CID 167321951

IUPAC4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2cc3[nH]c(CN4CCC[C@@H]4C)cc3cn2)cc1
InChIInChI=1S/C21H24N6O/c1-13-3-2-8-27(13)12-17-9-16-11-24-19(10-18(16)25-17)26-21(28)15-6-4-14(5-7-15)20(22)23/h4-7,9-11,13,25H,2-3,8,12H2,1H3,(H3,22,23)(H,24,26,28)/t13-/m0/s1
InChIKeyYYWKQYARFLLSDQ-ZDUSSCGKSA-N
MW376.46 g/mol
LogP3.08
Rot. Bonds5

About 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide

4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (PubChem CID 167321951) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
PubChem CID167321951
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2cc3[nH]c(CN4CCC[C@@H]4C)cc3cn2)cc1
InChIInChI=1S/C21H24N6O/c1-13-3-2-8-27(13)12-17-9-16-11-24-19(10-18(16)25-17)26-21(28)15-6-4-14(5-7-15)20(22)23/h4-7,9-11,13,25H,2-3,8,12H2,1H3,(H3,22,23)(H,24,26,28)/t13-/m0/s1
InChIKeyYYWKQYARFLLSDQ-ZDUSSCGKSA-N
XLogP3.08
TPSA110.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-(1-pyridin-4-ylethyl)benzamide
CID 156503327
4-imidazol-1-yl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 156523294
3-amino-1-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
CID 156503329
3-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-indazole-6-carboxamide
CID 156523487
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2,6-naphthyridine-3-carboxamide
CID 167321974
N-[2-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-pyridinyl]-1H-indazole-5-carboxamide
CID 156794323
N-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1-methylindazole-5-carboxamide
CID 156523274
3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 156523325
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
CID 166702483
4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
CID 163266294
6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178055599
1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
CID 176732936

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The IUPAC name of 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (CID 167321951) is 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The canonical SMILES for 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2cc3[nH]c(CN4CCC[C@@H]4C)cc3cn2)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The InChIKey is YYWKQYARFLLSDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13-3-2-8-27(13)12-17-9-16-11-24-19(10-18(16)25-17)26-21(28)15-6-4-14(5-7-15)20(22)23/h4-7,9-11,13,25H,2-3,8,12H2,1H3,(H3,22,23)(H,24,26,28)/t13-/m0/s1.
What are the key properties of 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide has a molecular weight of 376.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is sourced from PubChem (CID 167321951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).