1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol

C22H19F5N6O2 — CID 118962847

IUPAC1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol
SMILESCCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C22H19F5N6O2/c1-2-21(34,22(25,26)27)12-29-19-15(24)10-28-20(30-19)17-9-18(16-7-8-35-32-16)33(31-17)11-13-5-3-4-6-14(13)23/h3-10,34H,2,11-12H2,1H3,(H,28,29,30)
InChIKeyYNVSHTLWNRDTDD-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.44
Rot. Bonds8

About 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol

1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol (PubChem CID 118962847) has the molecular formula C22H19F5N6O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol
PubChem CID118962847
Molecular FormulaC22H19F5N6O2
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol
SMILESCCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C22H19F5N6O2/c1-2-21(34,22(25,26)27)12-29-19-15(24)10-28-20(30-19)17-9-18(16-7-8-35-32-16)33(31-17)11-13-5-3-4-6-14(13)23/h3-10,34H,2,11-12H2,1H3,(H,28,29,30)
InChIKeyYNVSHTLWNRDTDD-UHFFFAOYSA-N
XLogP4.44
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol (CID 118962847) is 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol is CCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol?
The InChIKey is YNVSHTLWNRDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N6O2/c1-2-21(34,22(25,26)27)12-29-19-15(24)10-28-20(30-19)17-9-18(16-7-8-35-32-16)33(31-17)11-13-5-3-4-6-14(13)23/h3-10,34H,2,11-12H2,1H3,(H,28,29,30).
What are the key properties of 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol?
1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol has a molecular weight of 494.42 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butan-2-ol is sourced from PubChem (CID 118962847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).