2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide

C38H38ClFN6O3 — CID 168678374

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc4[nH]ccc4c3)ccc21
InChIInChI=1S/C38H38ClFN6O3/c1-48-18-17-46-35-10-7-28(38(47)42-22-25-5-9-32-27(19-25)11-14-41-32)20-34(35)43-36(46)23-45-15-12-26(13-16-45)33-3-2-4-37(44-33)49-24-29-6-8-30(39)21-31(29)40/h2-11,14,19-21,26,41H,12-13,15-18,22-24H2,1H3,(H,42,47)
InChIKeyJTFGCMMZJCJJBQ-UHFFFAOYSA-N
MW681.21 g/mol
LogP7.24
Rot. Bonds12

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678374) has the molecular formula C38H38ClFN6O3 and a molecular weight of 681.21 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID168678374
Molecular FormulaC38H38ClFN6O3
Molecular Weight681.21 g/mol
Exact Mass680.27
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc4[nH]ccc4c3)ccc21
InChIInChI=1S/C38H38ClFN6O3/c1-48-18-17-46-35-10-7-28(38(47)42-22-25-5-9-32-27(19-25)11-14-41-32)20-34(35)43-36(46)23-45-15-12-26(13-16-45)33-3-2-4-37(44-33)49-24-29-6-8-30(39)21-31(29)40/h2-11,14,19-21,26,41H,12-13,15-18,22-24H2,1H3,(H,42,47)
InChIKeyJTFGCMMZJCJJBQ-UHFFFAOYSA-N
XLogP7.24
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.21
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678374) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc4[nH]ccc4c3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is JTFGCMMZJCJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClFN6O3/c1-48-18-17-46-35-10-7-28(38(47)42-22-25-5-9-32-27(19-25)11-14-41-32)20-34(35)43-36(46)23-45-15-12-26(13-16-45)33-3-2-4-37(44-33)49-24-29-6-8-30(39)21-31(29)40/h2-11,14,19-21,26,41H,12-13,15-18,22-24H2,1H3,(H,42,47).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 681.21 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(1H-indol-5-ylmethyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).