2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C34H27FN6O4 — CID 159362496

IUPAC2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1
InChIInChI=1S/C34H27FN6O4/c1-36-25-10-8-24(27(35)19-25)20-45-33-5-3-4-28(39-33)22-7-6-21(26(16-22)29-12-13-37-40-29)18-32-38-30-11-9-23(34(42)43)17-31(30)41(32)14-15-44-2/h3-13,16-17,19H,14-15,18,20H2,2H3,(H,37,40)(H,42,43)
InChIKeyYIQDTLCDRLPHNQ-UHFFFAOYSA-N
MW602.63 g/mol
LogP6.69
Rot. Bonds11

About 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 159362496) has the molecular formula C34H27FN6O4 and a molecular weight of 602.63 g/mol. Its IUPAC name is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID159362496
Molecular FormulaC34H27FN6O4
Molecular Weight602.63 g/mol
Exact Mass602.21
IUPAC Name2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1
InChIInChI=1S/C34H27FN6O4/c1-36-25-10-8-24(27(35)19-25)20-45-33-5-3-4-28(39-33)22-7-6-21(26(16-22)29-12-13-37-40-29)18-32-38-30-11-9-23(34(42)43)17-31(30)41(32)14-15-44-2/h3-13,16-17,19H,14-15,18,20H2,2H3,(H,37,40)(H,42,43)
InChIKeyYIQDTLCDRLPHNQ-UHFFFAOYSA-N
XLogP6.69
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

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-35
CID 134611026
US10208019, Example 10A-66
CID 134611055
US10889571, Example 34
CID 146458727
US10889571, Example 175
CID 146507834
US20230271949, Example 127
CID 168678480
US20230271949, Example 134
CID 168678487
US20230271949, Example 181
CID 168678534
US20230271949, Example 183
CID 168678536
US20230271949, Example 187
CID 168678540
US20230271949, Example 276
CID 168678627

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 159362496) is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is YIQDTLCDRLPHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O4/c1-36-25-10-8-24(27(35)19-25)20-45-33-5-3-4-28(39-33)22-7-6-21(26(16-22)29-12-13-37-40-29)18-32-38-30-11-9-23(34(42)43)17-31(30)41(32)14-15-44-2/h3-13,16-17,19H,14-15,18,20H2,2H3,(H,37,40)(H,42,43).
What are the key properties of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 602.63 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159362496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).