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

C19H15F5N6O — CID 118697557

IUPAC1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carbonitrile
SMILESCC(O)(CNc1nc(-c2cc(C#N)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C19H15F5N6O/c1-18(31,19(22,23)24)10-27-16-14(21)8-26-17(28-16)15-6-12(7-25)30(29-15)9-11-4-2-3-5-13(11)20/h2-6,8,31H,9-10H2,1H3,(H,26,27,28)
InChIKeyIDWJCEWVBURDLH-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.26
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carbonitrile (PubChem CID 118697557) has the molecular formula C19H15F5N6O and a molecular weight of 438.36 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-carbonitrile.

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-carbonitrile
PubChem CID118697557
Molecular FormulaC19H15F5N6O
Molecular Weight438.36 g/mol
Exact Mass438.12
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carbonitrile
SMILESCC(O)(CNc1nc(-c2cc(C#N)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C19H15F5N6O/c1-18(31,19(22,23)24)10-27-16-14(21)8-26-17(28-16)15-6-12(7-25)30(29-15)9-11-4-2-3-5-13(11)20/h2-6,8,31H,9-10H2,1H3,(H,26,27,28)
InChIKeyIDWJCEWVBURDLH-UHFFFAOYSA-N
XLogP3.26
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 160716854
3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
CID 118150757
3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanal
CID 145438842
2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol
CID 118970793
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
CID 90446035
3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 118150194
2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
CID 90446178
ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate
CID 175206679
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;toluene
CID 144707685
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine
CID 145046913
butane;2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethanol
CID 145046999

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-carbonitrile?
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-carbonitrile (CID 118697557) is 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carbonitrile.
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-carbonitrile?
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-carbonitrile is CC(O)(CNc1nc(-c2cc(C#N)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-carbonitrile?
The InChIKey is IDWJCEWVBURDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N6O/c1-18(31,19(22,23)24)10-27-16-14(21)8-26-17(28-16)15-6-12(7-25)30(29-15)9-11-4-2-3-5-13(11)20/h2-6,8,31H,9-10H2,1H3,(H,26,27,28).
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-carbonitrile?
1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carbonitrile has a molecular weight of 438.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 118697557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).