2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

C35H35FN8O2 — CID 162737663

IUPAC2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CCC(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C35H35FN8O2/c1-2-42-15-11-38-33(42)22-44-31-18-26(35(45)46)6-7-30(31)40-34(44)21-41-12-8-24(9-13-41)29-4-3-5-32(39-29)43-14-10-25-16-23(19-37)17-28(36)27(25)20-43/h3-7,11,15-18,24H,2,8-10,12-14,20-22H2,1H3,(H,45,46)
InChIKeyPEDOYYJDXMDRKU-UHFFFAOYSA-N
MW618.72 g/mol
LogP5.35
Rot. Bonds8

About 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737663) has the molecular formula C35H35FN8O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID162737663
Molecular FormulaC35H35FN8O2
Molecular Weight618.72 g/mol
Exact Mass618.29
IUPAC Name2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CCC(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C35H35FN8O2/c1-2-42-15-11-38-33(42)22-44-31-18-26(35(45)46)6-7-30(31)40-34(44)21-41-12-8-24(9-13-41)29-4-3-5-32(39-29)43-14-10-25-16-23(19-37)17-28(36)27(25)20-43/h3-7,11,15-18,24H,2,8-10,12-14,20-22H2,1H3,(H,45,46)
InChIKeyPEDOYYJDXMDRKU-UHFFFAOYSA-N
XLogP5.35
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 162737663) is 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCn1ccnc1Cn1c(CN2CCC(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is PEDOYYJDXMDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O2/c1-2-42-15-11-38-33(42)22-44-31-18-26(35(45)46)6-7-30(31)40-34(44)21-41-12-8-24(9-13-41)29-4-3-5-32(39-29)43-14-10-25-16-23(19-37)17-28(36)27(25)20-43/h3-7,11,15-18,24H,2,8-10,12-14,20-22H2,1H3,(H,45,46).
What are the key properties of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 618.72 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).