6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide

C27H27FN8O3 — CID 154991712

IUPAC6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)n(C)c(=O)n3CCOCc2ccncc2)n1
InChIInChI=1S/C27H27FN8O3/c1-17(2)36-16-30-33-25(36)21-5-4-6-24(31-21)32-26(37)19-13-23-22(14-20(19)28)34(3)27(38)35(23)11-12-39-15-18-7-9-29-10-8-18/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,31,32,37)
InChIKeyBUEHZRQCJWXWEF-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.58
Rot. Bonds9

About 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide

6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide (PubChem CID 154991712) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide
PubChem CID154991712
Molecular FormulaC27H27FN8O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)n(C)c(=O)n3CCOCc2ccncc2)n1
InChIInChI=1S/C27H27FN8O3/c1-17(2)36-16-30-33-25(36)21-5-4-6-24(31-21)32-26(37)19-13-23-22(14-20(19)28)34(3)27(38)35(23)11-12-39-15-18-7-9-29-10-8-18/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,31,32,37)
InChIKeyBUEHZRQCJWXWEF-UHFFFAOYSA-N
XLogP3.58
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide (CID 154991712) is 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)n(C)c(=O)n3CCOCc2ccncc2)n1.
What is the InChIKey of 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide?
The InChIKey is BUEHZRQCJWXWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-17(2)36-16-30-33-25(36)21-5-4-6-24(31-21)32-26(37)19-13-23-22(14-20(19)28)34(3)27(38)35(23)11-12-39-15-18-7-9-29-10-8-18/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,31,32,37).
What are the key properties of 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide?
6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(pyridin-4-ylmethoxy)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 154991712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).