2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine

C35H33FN8 — CID 14013388

IUPAC2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine
SMILESFc1ccc(Cn2c(CC3CCN(Cc4nc5ccccc5n4Cc4nc5ccccc5[nH]4)CC3)nc3cccnc32)cc1
InChIInChI=1S/C35H33FN8/c36-26-13-11-25(12-14-26)21-44-33(41-30-9-5-17-37-35(30)44)20-24-15-18-42(19-16-24)23-34-40-29-8-3-4-10-31(29)43(34)22-32-38-27-6-1-2-7-28(27)39-32/h1-14,17,24H,15-16,18-23H2,(H,38,39)
InChIKeyDMVBGEYBRITEGY-UHFFFAOYSA-N
MW584.70 g/mol
LogP6.35
Rot. Bonds8

About 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine

2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine (PubChem CID 14013388) has the molecular formula C35H33FN8 and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine
PubChem CID14013388
Molecular FormulaC35H33FN8
Molecular Weight584.70 g/mol
Exact Mass584.28
IUPAC Name2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine
SMILESFc1ccc(Cn2c(CC3CCN(Cc4nc5ccccc5n4Cc4nc5ccccc5[nH]4)CC3)nc3cccnc32)cc1
InChIInChI=1S/C35H33FN8/c36-26-13-11-25(12-14-26)21-44-33(41-30-9-5-17-37-35(30)44)20-24-15-18-42(19-16-24)23-34-40-29-8-3-4-10-31(29)43(34)22-32-38-27-6-1-2-7-28(27)39-32/h1-14,17,24H,15-16,18-23H2,(H,38,39)
InChIKeyDMVBGEYBRITEGY-UHFFFAOYSA-N
XLogP6.35
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine (CID 14013388) is 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine is Fc1ccc(Cn2c(CC3CCN(Cc4nc5ccccc5n4Cc4nc5ccccc5[nH]4)CC3)nc3cccnc32)cc1.
What is the InChIKey of 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is DMVBGEYBRITEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8/c36-26-13-11-25(12-14-26)21-44-33(41-30-9-5-17-37-35(30)44)20-24-15-18-42(19-16-24)23-34-40-29-8-3-4-10-31(29)43(34)22-32-38-27-6-1-2-7-28(27)39-32/h1-14,17,24H,15-16,18-23H2,(H,38,39).
What are the key properties of 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine?
2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 584.70 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 14013388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).