N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide

C32H29FN8O2 — CID 59784559

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ncccc1-c1ccc2nc(-c3nc4ccc(C(=O)Nc5ccc(N6CCN(C)CC6)c(F)c5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C32H29FN8O2/c1-40-12-14-41(15-13-40)28-10-7-21(18-23(28)33)35-31(42)20-6-9-25-27(17-20)39-30(37-25)29-36-24-8-5-19(16-26(24)38-29)22-4-3-11-34-32(22)43-2/h3-11,16-18H,12-15H2,1-2H3,(H,35,42)(H,36,38)(H,37,39)
InChIKeyHEUGWZPRIZVHTB-UHFFFAOYSA-N
MW576.64 g/mol
LogP5.32
Rot. Bonds6

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 59784559) has the molecular formula C32H29FN8O2 and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID59784559
Molecular FormulaC32H29FN8O2
Molecular Weight576.64 g/mol
Exact Mass576.24
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ncccc1-c1ccc2nc(-c3nc4ccc(C(=O)Nc5ccc(N6CCN(C)CC6)c(F)c5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C32H29FN8O2/c1-40-12-14-41(15-13-40)28-10-7-21(18-23(28)33)35-31(42)20-6-9-25-27(17-20)39-30(37-25)29-36-24-8-5-19(16-26(24)38-29)22-4-3-11-34-32(22)43-2/h3-11,16-18H,12-15H2,1-2H3,(H,35,42)(H,36,38)(H,37,39)
InChIKeyHEUGWZPRIZVHTB-UHFFFAOYSA-N
XLogP5.32
TPSA115.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (CID 59784559) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is COc1ncccc1-c1ccc2nc(-c3nc4ccc(C(=O)Nc5ccc(N6CCN(C)CC6)c(F)c5)cc4[nH]3)[nH]c2c1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HEUGWZPRIZVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c1-40-12-14-41(15-13-40)28-10-7-21(18-23(28)33)35-31(42)20-6-9-25-27(17-20)39-30(37-25)29-36-24-8-5-19(16-26(24)38-29)22-4-3-11-34-32(22)43-2/h3-11,16-18H,12-15H2,1-2H3,(H,35,42)(H,36,38)(H,37,39).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59784559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).