N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide

C35H35N5O — CID 123553616

IUPACN-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide
SMILESCC=C(c1nc2c(-c3cccnc3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)C3CCCC3)c2)ccc1N
InChIInChI=1S/C35H35N5O/c1-3-22-17-26(19-27(18-22)38-35(41)23-9-5-6-10-23)24-14-15-31(36)30(20-24)28(4-2)34-39-32-13-7-12-29(33(32)40-34)25-11-8-16-37-21-25/h4,7-8,11-21,23H,3,5-6,9-10,36H2,1-2H3,(H,38,41)(H,39,40)
InChIKeyIXALCJWMFDBIRW-UHFFFAOYSA-N
MW541.70 g/mol
LogP8.02
Rot. Bonds7

About N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide

N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide (PubChem CID 123553616) has the molecular formula C35H35N5O and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide
PubChem CID123553616
Molecular FormulaC35H35N5O
Molecular Weight541.70 g/mol
Exact Mass541.28
IUPAC NameN-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide
SMILESCC=C(c1nc2c(-c3cccnc3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)C3CCCC3)c2)ccc1N
InChIInChI=1S/C35H35N5O/c1-3-22-17-26(19-27(18-22)38-35(41)23-9-5-6-10-23)24-14-15-31(36)30(20-24)28(4-2)34-39-32-13-7-12-29(33(32)40-34)25-11-8-16-37-21-25/h4,7-8,11-21,23H,3,5-6,9-10,36H2,1-2H3,(H,38,41)(H,39,40)
InChIKeyIXALCJWMFDBIRW-UHFFFAOYSA-N
XLogP8.02
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide
CID 137092898
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136509597
N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide
CID 137057959
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136509595
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-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136509111
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 136509612
N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 139424479
N-(2-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-6-yl)cyclopentanecarboxamide
CID 164564726
N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136945181

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide (CID 123553616) is N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide is CC=C(c1nc2c(-c3cccnc3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)C3CCCC3)c2)ccc1N.
What is the InChIKey of N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide?
The InChIKey is IXALCJWMFDBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O/c1-3-22-17-26(19-27(18-22)38-35(41)23-9-5-6-10-23)24-14-15-31(36)30(20-24)28(4-2)34-39-32-13-7-12-29(33(32)40-34)25-11-8-16-37-21-25/h4,7-8,11-21,23H,3,5-6,9-10,36H2,1-2H3,(H,38,41)(H,39,40).
What are the key properties of N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide?
N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide has a molecular weight of 541.70 g/mol, XLogP of 8.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[1-(4-pyridin-3-yl-1H-benzimidazol-2-yl)prop-1-enyl]phenyl]-5-ethylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 123553616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).