N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide

C28H23N7O — CID 137143194

IUPACN-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
SMILES[H]/N=C(/c1nc2c(-c3ccncc3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)C3CC3)c2)ccc1N
InChIInChI=1S/C28H23N7O/c29-23-7-6-18(19-12-20(15-32-14-19)33-28(36)17-4-5-17)13-22(23)25(30)27-34-24-3-1-2-21(26(24)35-27)16-8-10-31-11-9-16/h1-3,6-15,17,30H,4-5,29H2,(H,33,36)(H,34,35)/b30-25+
InChIKeyBULBDXLLYQTUCV-QCWLDUFUSA-N
MW473.54 g/mol
LogP5.03
Rot. Bonds6

About N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide

N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 137143194) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID137143194
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC NameN-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
SMILES[H]/N=C(/c1nc2c(-c3ccncc3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)C3CC3)c2)ccc1N
InChIInChI=1S/C28H23N7O/c29-23-7-6-18(19-12-20(15-32-14-19)33-28(36)17-4-5-17)13-22(23)25(30)27-34-24-3-1-2-21(26(24)35-27)16-8-10-31-11-9-16/h1-3,6-15,17,30H,4-5,29H2,(H,33,36)(H,34,35)/b30-25+
InChIKeyBULBDXLLYQTUCV-QCWLDUFUSA-N
XLogP5.03
TPSA133.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137057368
N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide
CID 123553616
N-[5-[8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 144667577
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
N-[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137113176
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136509597
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136509595
N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide
CID 123229665
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 136509612
N-[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137113777
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137055108
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137109061

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide (CID 137143194) is N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide is [H]/N=C(/c1nc2c(-c3ccncc3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)C3CC3)c2)ccc1N.
What is the InChIKey of N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is BULBDXLLYQTUCV-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H23N7O/c29-23-7-6-18(19-12-20(15-32-14-19)33-28(36)17-4-5-17)13-22(23)25(30)27-34-24-3-1-2-21(26(24)35-27)16-8-10-31-11-9-16/h1-3,6-15,17,30H,4-5,29H2,(H,33,36)(H,34,35)/b30-25+.
What are the key properties of N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide?
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 473.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 137143194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).