2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

C39H40ClFN6O4 — CID 168678370

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCc3c[nH]c4ccc(O)cc34)ccc21
InChIInChI=1S/C39H40ClFN6O4/c1-50-18-17-47-36-10-6-26(39(49)42-14-11-27-22-43-34-9-8-30(48)21-31(27)34)19-35(36)44-37(47)23-46-15-12-25(13-16-46)33-3-2-4-38(45-33)51-24-28-5-7-29(40)20-32(28)41/h2-10,19-22,25,43,48H,11-18,23-24H2,1H3,(H,42,49)
InChIKeyFHLONWUILPHYOD-UHFFFAOYSA-N
MW711.24 g/mol
LogP6.99
Rot. Bonds13

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678370) has the molecular formula C39H40ClFN6O4 and a molecular weight of 711.24 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID168678370
Molecular FormulaC39H40ClFN6O4
Molecular Weight711.24 g/mol
Exact Mass710.28
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCc3c[nH]c4ccc(O)cc34)ccc21
InChIInChI=1S/C39H40ClFN6O4/c1-50-18-17-47-36-10-6-26(39(49)42-14-11-27-22-43-34-9-8-30(48)21-31(27)34)19-35(36)44-37(47)23-46-15-12-25(13-16-46)33-3-2-4-38(45-33)51-24-28-5-7-29(40)20-32(28)41/h2-10,19-22,25,43,48H,11-18,23-24H2,1H3,(H,42,49)
InChIKeyFHLONWUILPHYOD-UHFFFAOYSA-N
XLogP6.99
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.24
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179
US10717742, Example Ib-173
CID 129028630
US10717742, Example Ib-139
CID 129029125
US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-45
CID 134611098
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164
US20230271949, Example 2
CID 168678355
US20230271949, Example 62
CID 168678415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-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-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678370) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-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-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-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-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCc3c[nH]c4ccc(O)cc34)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is FHLONWUILPHYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN6O4/c1-50-18-17-47-36-10-6-26(39(49)42-14-11-27-22-43-34-9-8-30(48)21-31(27)34)19-35(36)44-37(47)23-46-15-12-25(13-16-46)33-3-2-4-38(45-33)51-24-28-5-7-29(40)20-32(28)41/h2-10,19-22,25,43,48H,11-18,23-24H2,1H3,(H,42,49).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 711.24 g/mol, XLogP of 6.99, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).