6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C36H36F2N6O5 — CID 163370715

IUPAC6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C(N)=O)cc4F)n3)CC2)nc2c(F)c(Nc3ccccc3)c(C(=O)O)cc21
InChIInChI=1S/C36H36F2N6O5/c1-48-17-16-44-29-19-26(36(46)47)33(40-25-6-3-2-4-7-25)32(38)34(29)42-30(44)20-43-14-12-22(13-15-43)28-8-5-9-31(41-28)49-21-24-11-10-23(35(39)45)18-27(24)37/h2-11,18-19,22,40H,12-17,20-21H2,1H3,(H2,39,45)(H,46,47)
InChIKeyKLQIWIZCPIBXLQ-UHFFFAOYSA-N
MW670.72 g/mol
LogP5.86
Rot. Bonds13

About 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 163370715) has the molecular formula C36H36F2N6O5 and a molecular weight of 670.72 g/mol. Its IUPAC name is 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID163370715
Molecular FormulaC36H36F2N6O5
Molecular Weight670.72 g/mol
Exact Mass670.27
IUPAC Name6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C(N)=O)cc4F)n3)CC2)nc2c(F)c(Nc3ccccc3)c(C(=O)O)cc21
InChIInChI=1S/C36H36F2N6O5/c1-48-17-16-44-29-19-26(36(46)47)33(40-25-6-3-2-4-7-25)32(38)34(29)42-30(44)20-43-14-12-22(13-15-43)28-8-5-9-31(41-28)49-21-24-11-10-23(35(39)45)18-27(24)37/h2-11,18-19,22,40H,12-17,20-21H2,1H3,(H2,39,45)(H,46,47)
InChIKeyKLQIWIZCPIBXLQ-UHFFFAOYSA-N
XLogP5.86
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 163370715) is 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C(N)=O)cc4F)n3)CC2)nc2c(F)c(Nc3ccccc3)c(C(=O)O)cc21.
What is the InChIKey of 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is KLQIWIZCPIBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O5/c1-48-17-16-44-29-19-26(36(46)47)33(40-25-6-3-2-4-7-25)32(38)34(29)42-30(44)20-43-14-12-22(13-15-43)28-8-5-9-31(41-28)49-21-24-11-10-23(35(39)45)18-27(24)37/h2-11,18-19,22,40H,12-17,20-21H2,1H3,(H2,39,45)(H,46,47).
What are the key properties of 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 670.72 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-[[4-[6-[(4-carbamoyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).