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

C30H29F2N5O4 — CID 163370815

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C30H29F2N5O4/c1-40-12-11-37-26-15-22(30(38)39)14-24(32)29(26)35-27(37)17-36-9-7-20(8-10-36)25-3-2-4-28(34-25)41-18-21-6-5-19(16-33)13-23(21)31/h2-6,13-15,20H,7-12,17-18H2,1H3,(H,38,39)
InChIKeyBFSAIYIDXRSVBK-UHFFFAOYSA-N
MW561.59 g/mol
LogP4.88
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 163370815) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID163370815
Molecular FormulaC30H29F2N5O4
Molecular Weight561.59 g/mol
Exact Mass561.22
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C30H29F2N5O4/c1-40-12-11-37-26-15-22(30(38)39)14-24(32)29(26)35-27(37)17-36-9-7-20(8-10-36)25-3-2-4-28(34-25)41-18-21-6-5-19(16-33)13-23(21)31/h2-6,13-15,20H,7-12,17-18H2,1H3,(H,38,39)
InChIKeyBFSAIYIDXRSVBK-UHFFFAOYSA-N
XLogP4.88
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 163370815) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-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)cc4F)n3)CC2)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is BFSAIYIDXRSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-40-12-11-37-26-15-22(30(38)39)14-24(32)29(26)35-27(37)17-36-9-7-20(8-10-36)25-3-2-4-28(34-25)41-18-21-6-5-19(16-33)13-23(21)31/h2-6,13-15,20H,7-12,17-18H2,1H3,(H,38,39).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 561.59 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).