N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide

C31H28N6O — CID 144667677

IUPACN-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)cccc4[nH]3)c2c1)NC(=O)C1CCC1
InChIInChI=1S/C31H28N6O/c1-3-19(16-23(4-2)33-31(38)20-8-5-9-20)21-13-14-26-25(17-21)29(37-36-26)30-34-27-12-6-11-24(28(27)35-30)22-10-7-15-32-18-22/h3-4,6-7,10-18,20H,2,5,8-9H2,1H3,(H,33,38)(H,34,35)(H,36,37)/b19-3+,23-16+
InChIKeyWZDPQFGWXRIJRD-JOBLPGSOSA-N
MW500.61 g/mol
LogP6.56
Rot. Bonds7

About N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide

N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide (PubChem CID 144667677) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide
PubChem CID144667677
Molecular FormulaC31H28N6O
Molecular Weight500.61 g/mol
Exact Mass500.23
IUPAC NameN-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)cccc4[nH]3)c2c1)NC(=O)C1CCC1
InChIInChI=1S/C31H28N6O/c1-3-19(16-23(4-2)33-31(38)20-8-5-9-20)21-13-14-26-25(17-21)29(37-36-26)30-34-27-12-6-11-24(28(27)35-30)22-10-7-15-32-18-22/h3-4,6-7,10-18,20H,2,5,8-9H2,1H3,(H,33,38)(H,34,35)(H,36,37)/b19-3+,23-16+
InChIKeyWZDPQFGWXRIJRD-JOBLPGSOSA-N
XLogP6.56
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide
CID 145308596
(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308161
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308345
(3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308415
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145034407
(3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308708
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 136509612
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248160
(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 154654848
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
(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145308644

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide (CID 144667677) is N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)cccc4[nH]3)c2c1)NC(=O)C1CCC1.
What is the InChIKey of N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide?
The InChIKey is WZDPQFGWXRIJRD-JOBLPGSOSA-N. The full InChI is InChI=1S/C31H28N6O/c1-3-19(16-23(4-2)33-31(38)20-8-5-9-20)21-13-14-26-25(17-21)29(37-36-26)30-34-27-12-6-11-24(28(27)35-30)22-10-7-15-32-18-22/h3-4,6-7,10-18,20H,2,5,8-9H2,1H3,(H,33,38)(H,34,35)(H,36,37)/b19-3+,23-16+.
What are the key properties of N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide?
N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide has a molecular weight of 500.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 144667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).