2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H28FN7O4 — CID 175640035

IUPAC2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(-c3ncc4c(n3)CCN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
InChIInChI=1S/C33H28FN7O4/c34-25-12-20(14-35)4-5-22(25)19-45-31-3-1-2-28(38-31)32-36-15-23-16-40(10-8-26(23)39-32)18-30-37-27-7-6-21(33(42)43)13-29(27)41(30)17-24-9-11-44-24/h1-7,12-13,15,24H,8-11,16-19H2,(H,42,43)/t24-/m0/s1
InChIKeyLAPXHXFBGPVURM-DEOSSOPVSA-N
MW605.63 g/mol
LogP4.52
Rot. Bonds9

About 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175640035) has the molecular formula C33H28FN7O4 and a molecular weight of 605.63 g/mol. Its IUPAC name is 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175640035
Molecular FormulaC33H28FN7O4
Molecular Weight605.63 g/mol
Exact Mass605.22
IUPAC Name2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(-c3ncc4c(n3)CCN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
InChIInChI=1S/C33H28FN7O4/c34-25-12-20(14-35)4-5-22(25)19-45-31-3-1-2-28(38-31)32-36-15-23-16-40(10-8-26(23)39-32)18-30-37-27-7-6-21(33(42)43)13-29(27)41(30)17-24-9-11-44-24/h1-7,12-13,15,24H,8-11,16-19H2,(H,42,43)/t24-/m0/s1
InChIKeyLAPXHXFBGPVURM-DEOSSOPVSA-N
XLogP4.52
TPSA139.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
Naperiglipron
CID 155433819
1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluoro-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15956785
US10208019, Example 10A-09
CID 134611023
US10208019, Example 10A-35
CID 134611026
US10208019, Example 10A-58
CID 134611036
US10208019, Example 5A-01
CID 134611046
US10208019, Example 10A-66
CID 134611055
US10208019, Example 10A-56
CID 134611056
US10208019, Example 10A-47
CID 134611059

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175640035) is 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3ncc4c(n3)CCN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1.
What is the InChIKey of 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is LAPXHXFBGPVURM-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H28FN7O4/c34-25-12-20(14-35)4-5-22(25)19-45-31-3-1-2-28(38-31)32-36-15-23-16-40(10-8-26(23)39-32)18-30-37-27-7-6-21(33(42)43)13-29(27)41(30)17-24-9-11-44-24/h1-7,12-13,15,24H,8-11,16-19H2,(H,42,43)/t24-/m0/s1.
What are the key properties of 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 605.63 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175640035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).