5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid

C23H20F3N3O3 — CID 91398783

IUPAC5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(F)Cc2ccccc2)n1
InChIInChI=1S/C23H20F3N3O3/c1-15-11-18(23(24,25)10-9-16-7-8-19(22(31)32)27-13-16)12-20(28-15)21(30)29(26)14-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,31,32)
InChIKeyDOKFXYOWXMLLFD-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.73
Rot. Bonds8

About 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid

5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid (PubChem CID 91398783) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
PubChem CID91398783
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(F)Cc2ccccc2)n1
InChIInChI=1S/C23H20F3N3O3/c1-15-11-18(23(24,25)10-9-16-7-8-19(22(31)32)27-13-16)12-20(28-15)21(30)29(26)14-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,31,32)
InChIKeyDOKFXYOWXMLLFD-UHFFFAOYSA-N
XLogP4.73
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid (CID 91398783) is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(F)Cc2ccccc2)n1.
What is the InChIKey of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
The InChIKey is DOKFXYOWXMLLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-15-11-18(23(24,25)10-9-16-7-8-19(22(31)32)27-13-16)12-20(28-15)21(30)29(26)14-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,31,32).
What are the key properties of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91398783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).