2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C36H37FN6O4 — CID 163253236

IUPAC2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cnc(Cn2c(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C36H37FN6O4/c1-2-41-18-28(38-22-41)19-43-32-17-26(36(45)46)10-11-31(32)39-33(43)20-42-14-12-23(13-15-42)30-4-3-5-34(40-30)47-21-27-9-8-25(16-29(27)37)35(44)24-6-7-24/h3-5,8-11,16-18,22-24H,2,6-7,12-15,19-21H2,1H3,(H,45,46)
InChIKeyMVCGRYKMHQTDBK-UHFFFAOYSA-N
MW636.73 g/mol
LogP6.08
Rot. Bonds12

About 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 163253236) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID163253236
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC Name2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cnc(Cn2c(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C36H37FN6O4/c1-2-41-18-28(38-22-41)19-43-32-17-26(36(45)46)10-11-31(32)39-33(43)20-42-14-12-23(13-15-42)30-4-3-5-34(40-30)47-21-27-9-8-25(16-29(27)37)35(44)24-6-7-24/h3-5,8-11,16-18,22-24H,2,6-7,12-15,19-21H2,1H3,(H,45,46)
InChIKeyMVCGRYKMHQTDBK-UHFFFAOYSA-N
XLogP6.08
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167016334
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 163253091
3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612933
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 139208504
2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611146
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 139208625
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid
CID 139208595
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167016036
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylic acid
CID 139208629
2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174204240
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 163253236) is 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cnc(Cn2c(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MVCGRYKMHQTDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-2-41-18-28(38-22-41)19-43-32-17-26(36(45)46)10-11-31(32)39-33(43)20-42-14-12-23(13-15-42)30-4-3-5-34(40-30)47-21-27-9-8-25(16-29(27)37)35(44)24-6-7-24/h3-5,8-11,16-18,22-24H,2,6-7,12-15,19-21H2,1H3,(H,45,46).
What are the key properties of 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 636.73 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163253236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).