4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid

C25H21FN6O4 — CID 135347689

IUPAC4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc2F)n1
InChIInChI=1S/C25H21FN6O4/c1-14(2)32-13-27-31-22(32)20-4-3-5-21(29-20)30-24(34)18-12-17(10-11-19(18)26)28-23(33)15-6-8-16(9-7-15)25(35)36/h3-14H,1-2H3,(H,28,33)(H,35,36)(H,29,30,34)
InChIKeyVELVQPSEBQBZKZ-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.26
Rot. Bonds7

About 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid

4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid (PubChem CID 135347689) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid
PubChem CID135347689
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc2F)n1
InChIInChI=1S/C25H21FN6O4/c1-14(2)32-13-27-31-22(32)20-4-3-5-21(29-20)30-24(34)18-12-17(10-11-19(18)26)28-23(33)15-6-8-16(9-7-15)25(35)36/h3-14H,1-2H3,(H,28,33)(H,35,36)(H,29,30,34)
InChIKeyVELVQPSEBQBZKZ-UHFFFAOYSA-N
XLogP4.26
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid (CID 135347689) is 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc2F)n1.
What is the InChIKey of 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is VELVQPSEBQBZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-14(2)32-13-27-31-22(32)20-4-3-5-21(29-20)30-24(34)18-12-17(10-11-19(18)26)28-23(33)15-6-8-16(9-7-15)25(35)36/h3-14H,1-2H3,(H,28,33)(H,35,36)(H,29,30,34).
What are the key properties of 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid?
4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 488.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 135347689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).