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

C30H28F3N5O4 — CID 163370801

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(F)c(F)c(C(=O)O)cc21
InChIInChI=1S/C30H28F3N5O4/c1-41-12-11-38-24-14-21(30(39)40)27(32)28(33)29(24)36-25(38)16-37-9-7-19(8-10-37)23-3-2-4-26(35-23)42-17-20-6-5-18(15-34)13-22(20)31/h2-6,13-14,19H,7-12,16-17H2,1H3,(H,39,40)
InChIKeyJYUUQHNCLXNESR-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.02
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 163370801) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID163370801
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(F)c(F)c(C(=O)O)cc21
InChIInChI=1S/C30H28F3N5O4/c1-41-12-11-38-24-14-21(30(39)40)27(32)28(33)29(24)36-25(38)16-37-9-7-19(8-10-37)23-3-2-4-26(35-23)42-17-20-6-5-18(15-34)13-22(20)31/h2-6,13-14,19H,7-12,16-17H2,1H3,(H,39,40)
InChIKeyJYUUQHNCLXNESR-UHFFFAOYSA-N
XLogP5.02
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.02
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]-6,7-difluoro-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]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 163370801) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-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]-6,7-difluoro-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]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(F)c(F)c(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is JYUUQHNCLXNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-41-12-11-38-24-14-21(30(39)40)27(32)28(33)29(24)36-25(38)16-37-9-7-19(8-10-37)23-3-2-4-26(35-23)42-17-20-6-5-18(15-34)13-22(20)31/h2-6,13-14,19H,7-12,16-17H2,1H3,(H,39,40).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 5.02, 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]-6,7-difluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).