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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Related Compounds

US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164
US20230271949, Example 2
CID 168678355
US20230271949, Example 3
CID 168678356
US20230271949, Example 4
CID 168678357
US20230271949, Example 62
CID 168678415
US20230271949, Example 63
CID 168678416
US20230271949, Example 72
CID 168678425
US20230271949, Example 73
CID 168678426
US20230271949, Example 86
CID 168678439

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).