1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid

C25H16FN5O3 — CID 174725752

IUPAC1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)Nc2cncc(-c3cccc(F)c3)c2)c2ccc(-c3cccnc3)cc12
InChIInChI=1S/C25H16FN5O3/c26-19-5-1-3-15(9-19)18-10-20(14-28-13-18)29-25(34)31-22-7-6-16(17-4-2-8-27-12-17)11-21(22)23(30-31)24(32)33/h1-14H,(H,29,34)(H,32,33)
InChIKeyXAIBVHJYLMXSFQ-UHFFFAOYSA-N
MW453.43 g/mol
LogP5.08
Rot. Bonds4

About 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid

1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid (PubChem CID 174725752) has the molecular formula C25H16FN5O3 and a molecular weight of 453.43 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid
PubChem CID174725752
Molecular FormulaC25H16FN5O3
Molecular Weight453.43 g/mol
Exact Mass453.12
IUPAC Name1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)Nc2cncc(-c3cccc(F)c3)c2)c2ccc(-c3cccnc3)cc12
InChIInChI=1S/C25H16FN5O3/c26-19-5-1-3-15(9-19)18-10-20(14-28-13-18)29-25(34)31-22-7-6-16(17-4-2-8-27-12-17)11-21(22)23(30-31)24(32)33/h1-14H,(H,29,34)(H,32,33)
InChIKeyXAIBVHJYLMXSFQ-UHFFFAOYSA-N
XLogP5.08
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid?
The IUPAC name of 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid (CID 174725752) is 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid is O=C(O)c1nn(C(=O)Nc2cncc(-c3cccc(F)c3)c2)c2ccc(-c3cccnc3)cc12.
What is the InChIKey of 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid?
The InChIKey is XAIBVHJYLMXSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5O3/c26-19-5-1-3-15(9-19)18-10-20(14-28-13-18)29-25(34)31-22-7-6-16(17-4-2-8-27-12-17)11-21(22)23(30-31)24(32)33/h1-14H,(H,29,34)(H,32,33).
What are the key properties of 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid?
1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid has a molecular weight of 453.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-5-pyridin-3-ylindazole-3-carboxylic acid is sourced from PubChem (CID 174725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).