4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid

C18H16F2N4O3 — CID 56984630

IUPAC4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid
SMILESCC(c1ccnc(C(=O)O)c1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N4O3/c1-10(11-4-5-21-15(6-11)17(25)26)18(27,8-16-22-9-23-24-16)13-3-2-12(19)7-14(13)20/h2-7,9-10,27H,8H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyFYGOKCPWUXOWGN-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.41
Rot. Bonds6

About 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid

4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid (PubChem CID 56984630) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid
PubChem CID56984630
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid
SMILESCC(c1ccnc(C(=O)O)c1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N4O3/c1-10(11-4-5-21-15(6-11)17(25)26)18(27,8-16-22-9-23-24-16)13-3-2-12(19)7-14(13)20/h2-7,9-10,27H,8H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyFYGOKCPWUXOWGN-UHFFFAOYSA-N
XLogP2.41
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid (CID 56984630) is 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid is CC(c1ccnc(C(=O)O)c1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is FYGOKCPWUXOWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-10(11-4-5-21-15(6-11)17(25)26)18(27,8-16-22-9-23-24-16)13-3-2-12(19)7-14(13)20/h2-7,9-10,27H,8H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid?
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 56984630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).