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

C21H18F4N6O2 — CID 118697567

IUPAC1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
SMILESCC(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F
InChIInChI=1S/C21H18F4N6O2/c1-20(32,21(23,24)25)12-27-18-6-8-26-19(28-18)16-10-17(15-7-9-33-30-15)31(29-16)11-13-4-2-3-5-14(13)22/h2-10,32H,11-12H2,1H3,(H,26,27,28)
InChIKeyKDMHIOSKIMBJFS-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.91
Rot. Bonds7

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

1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (PubChem CID 118697567) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
PubChem CID118697567
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
SMILESCC(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F
InChIInChI=1S/C21H18F4N6O2/c1-20(32,21(23,24)25)12-27-18-6-8-26-19(28-18)16-10-17(15-7-9-33-30-15)31(29-16)11-13-4-2-3-5-14(13)22/h2-10,32H,11-12H2,1H3,(H,26,27,28)
InChIKeyKDMHIOSKIMBJFS-UHFFFAOYSA-N
XLogP3.91
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (CID 118697567) is 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is CC(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The InChIKey is KDMHIOSKIMBJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c1-20(32,21(23,24)25)12-27-18-6-8-26-19(28-18)16-10-17(15-7-9-33-30-15)31(29-16)11-13-4-2-3-5-14(13)22/h2-10,32H,11-12H2,1H3,(H,26,27,28).
What are the key properties of 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol has a molecular weight of 462.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 118697567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).