2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H28FN7O4 — CID 175640030

IUPAC2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(-n3cc4c(n3)CCN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
InChIInChI=1S/C32H28FN7O4/c33-25-12-20(14-34)4-5-22(25)19-44-31-3-1-2-29(36-31)40-16-23-15-38(10-8-26(23)37-40)18-30-35-27-7-6-21(32(41)42)13-28(27)39(30)17-24-9-11-43-24/h1-7,12-13,16,24H,8-11,15,17-19H2,(H,41,42)/t24-/m0/s1
InChIKeyVJHFZDYMVINESF-DEOSSOPVSA-N
MW593.62 g/mol
LogP4.25
Rot. Bonds9

About 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175640030) has the molecular formula C32H28FN7O4 and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-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]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175640030
Molecular FormulaC32H28FN7O4
Molecular Weight593.62 g/mol
Exact Mass593.22
IUPAC Name2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(-n3cc4c(n3)CCN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
InChIInChI=1S/C32H28FN7O4/c33-25-12-20(14-34)4-5-22(25)19-44-31-3-1-2-29(36-31)40-16-23-15-38(10-8-26(23)37-40)18-30-35-27-7-6-21(32(41)42)13-28(27)39(30)17-24-9-11-43-24/h1-7,12-13,16,24H,8-11,15,17-19H2,(H,41,42)/t24-/m0/s1
InChIKeyVJHFZDYMVINESF-DEOSSOPVSA-N
XLogP4.25
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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
Naperiglipron
CID 155433819
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
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-77
CID 134611103

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-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]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175640030) is 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-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]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-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]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-n3cc4c(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]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is VJHFZDYMVINESF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H28FN7O4/c33-25-12-20(14-34)4-5-22(25)19-44-31-3-1-2-29(36-31)40-16-23-15-38(10-8-26(23)37-40)18-30-35-27-7-6-21(32(41)42)13-28(27)39(30)17-24-9-11-43-24/h1-7,12-13,16,24H,8-11,15,17-19H2,(H,41,42)/t24-/m0/s1.
What are the key properties of 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 593.62 g/mol, XLogP of 4.25, 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]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175640030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).