5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid

C23H21F2N3O3 — CID 69244084

IUPAC5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C23H21F2N3O3/c1-14-9-17(19(25)7-5-15-6-8-20(23(30)31)26-12-15)11-21(28-14)22(29)27-13-16-3-2-4-18(24)10-16/h2-4,6,8-12,19H,5,7,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyKPKHWJWDZJQTQV-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.20
Rot. Bonds8

About 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid

5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid (PubChem CID 69244084) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid
PubChem CID69244084
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C23H21F2N3O3/c1-14-9-17(19(25)7-5-15-6-8-20(23(30)31)26-12-15)11-21(28-14)22(29)27-13-16-3-2-4-18(24)10-16/h2-4,6,8-12,19H,5,7,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyKPKHWJWDZJQTQV-UHFFFAOYSA-N
XLogP4.20
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid (CID 69244084) is 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid is Cc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The InChIKey is KPKHWJWDZJQTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-14-9-17(19(25)7-5-15-6-8-20(23(30)31)26-12-15)11-21(28-14)22(29)27-13-16-3-2-4-18(24)10-16/h2-4,6,8-12,19H,5,7,13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 69244084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).