5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid

C17H11F3N6O4 — CID 154654130

IUPAC5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cn[nH]c2C(=O)Nc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C17H11F3N6O4/c18-17(19,20)12-2-1-10(6-22-12)24-15(28)13-11(7-23-26-13)25-14(27)8-3-9(16(29)30)5-21-4-8/h1-7H,(H,23,26)(H,24,28)(H,25,27)(H,29,30)
InChIKeyCDRQMAWAMLUSKZ-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.42
Rot. Bonds5

About 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid

5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 154654130) has the molecular formula C17H11F3N6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID154654130
Molecular FormulaC17H11F3N6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cn[nH]c2C(=O)Nc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C17H11F3N6O4/c18-17(19,20)12-2-1-10(6-22-12)24-15(28)13-11(7-23-26-13)25-14(27)8-3-9(16(29)30)5-21-4-8/h1-7H,(H,23,26)(H,24,28)(H,25,27)(H,29,30)
InChIKeyCDRQMAWAMLUSKZ-UHFFFAOYSA-N
XLogP2.42
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid (CID 154654130) is 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C(=O)Nc2cn[nH]c2C(=O)Nc2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is CDRQMAWAMLUSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O4/c18-17(19,20)12-2-1-10(6-22-12)24-15(28)13-11(7-23-26-13)25-14(27)8-3-9(16(29)30)5-21-4-8/h1-7H,(H,23,26)(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 420.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 154654130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).