4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid

C20H18F3N5O3 — CID 151617301

IUPAC4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)16-10-24-19(27-17(16)12-1-3-13(4-2-12)18(29)30)26-14-9-25-28(11-14)15-5-7-31-8-6-15/h1-4,9-11,15H,5-8H2,(H,29,30)(H,24,26,27)
InChIKeyQNTZEPMJMINDCY-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.15
Rot. Bonds5

About 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid

4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid (PubChem CID 151617301) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
PubChem CID151617301
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)16-10-24-19(27-17(16)12-1-3-13(4-2-12)18(29)30)26-14-9-25-28(11-14)15-5-7-31-8-6-15/h1-4,9-11,15H,5-8H2,(H,29,30)(H,24,26,27)
InChIKeyQNTZEPMJMINDCY-UHFFFAOYSA-N
XLogP4.15
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 24996719
3-(4-(1-(2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-ylamino)butyl)benzamido)propanoic acid
CID 60152349
4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
CID 24180718
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
2-(4-Piperidin-4-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine-4-carboxylic acid
CID 164585561
3-[[4-[Oxan-4-yl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 68157632
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
3'-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-carboxylic acid
CID 90041750
4-[8-morpholin-4-yl-2-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728419
4-[8-Morpholin-4-yl-2-[2-[5-(trifluoromethyl)pyridin-2-yl]ethynyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728527

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid (CID 151617301) is 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is QNTZEPMJMINDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)16-10-24-19(27-17(16)12-1-3-13(4-2-12)18(29)30)26-14-9-25-28(11-14)15-5-7-31-8-6-15/h1-4,9-11,15H,5-8H2,(H,29,30)(H,24,26,27).
What are the key properties of 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 433.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).