1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid

C19H16F5N5O3 — CID 118697560

IUPAC1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESCC(O)(CNc1nc(-c2cc(C(=O)O)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C19H16F5N5O3/c1-18(32,19(22,23)24)9-26-15-12(21)7-25-16(27-15)13-6-14(17(30)31)29(28-13)8-10-4-2-3-5-11(10)20/h2-7,32H,8-9H2,1H3,(H,30,31)(H,25,26,27)
InChIKeyGUOIEQPGOYGZHI-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.09
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid (PubChem CID 118697560) has the molecular formula C19H16F5N5O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
PubChem CID118697560
Molecular FormulaC19H16F5N5O3
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESCC(O)(CNc1nc(-c2cc(C(=O)O)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C19H16F5N5O3/c1-18(32,19(22,23)24)9-26-15-12(21)7-25-16(27-15)13-6-14(17(30)31)29(28-13)8-10-4-2-3-5-11(10)20/h2-7,32H,8-9H2,1H3,(H,30,31)(H,25,26,27)
InChIKeyGUOIEQPGOYGZHI-UHFFFAOYSA-N
XLogP3.09
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid (CID 118697560) is 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid is CC(O)(CNc1nc(-c2cc(C(=O)O)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is GUOIEQPGOYGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5O3/c1-18(32,19(22,23)24)9-26-15-12(21)7-25-16(27-15)13-6-14(17(30)31)29(28-13)8-10-4-2-3-5-11(10)20/h2-7,32H,8-9H2,1H3,(H,30,31)(H,25,26,27).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 457.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 118697560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).