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

C30H30FN5O4 — CID 139208524

IUPAC2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2cc(F)c(C(=O)O)cc21
InChIInChI=1S/C30H30FN5O4/c1-39-14-13-36-27-15-23(30(37)38)24(31)16-26(27)33-28(36)18-35-11-9-22(10-12-35)25-3-2-4-29(34-25)40-19-21-7-5-20(17-32)6-8-21/h2-8,15-16,22H,9-14,18-19H2,1H3,(H,37,38)
InChIKeyVUBPAWTVSCYULX-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.75
Rot. Bonds10

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

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208524) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID139208524
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC Name2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2cc(F)c(C(=O)O)cc21
InChIInChI=1S/C30H30FN5O4/c1-39-14-13-36-27-15-23(30(37)38)24(31)16-26(27)33-28(36)18-35-11-9-22(10-12-35)25-3-2-4-29(34-25)40-19-21-7-5-20(17-32)6-8-21/h2-8,15-16,22H,9-14,18-19H2,1H3,(H,37,38)
InChIKeyVUBPAWTVSCYULX-UHFFFAOYSA-N
XLogP4.75
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.75
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-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 139208524) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2cc(F)c(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is VUBPAWTVSCYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-39-14-13-36-27-15-23(30(37)38)24(31)16-26(27)33-28(36)18-35-11-9-22(10-12-35)25-3-2-4-29(34-25)40-19-21-7-5-20(17-32)6-8-21/h2-8,15-16,22H,9-14,18-19H2,1H3,(H,37,38).
What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 4.75, 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-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).