1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

C22H16F8N6O2 — CID 139445065

IUPAC1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESCc1ccc(F)c(Cn2nc(-c3ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n3)cc2-c2ccon2)c1
InChIInChI=1S/C22H16F8N6O2/c1-11-2-3-13(23)12(6-11)9-36-17(15-4-5-38-35-15)7-16(34-36)19-31-8-14(24)18(33-19)32-10-20(37,21(25,26)27)22(28,29)30/h2-8,37H,9-10H2,1H3,(H,31,32,33)
InChIKeyAEAQZYLMFFRQCZ-UHFFFAOYSA-N
MW548.39 g/mol
LogP4.90
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (PubChem CID 139445065) has the molecular formula C22H16F8N6O2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
PubChem CID139445065
Molecular FormulaC22H16F8N6O2
Molecular Weight548.39 g/mol
Exact Mass548.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESCc1ccc(F)c(Cn2nc(-c3ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n3)cc2-c2ccon2)c1
InChIInChI=1S/C22H16F8N6O2/c1-11-2-3-13(23)12(6-11)9-36-17(15-4-5-38-35-15)7-16(34-36)19-31-8-14(24)18(33-19)32-10-20(37,21(25,26)27)22(28,29)30/h2-8,37H,9-10H2,1H3,(H,31,32,33)
InChIKeyAEAQZYLMFFRQCZ-UHFFFAOYSA-N
XLogP4.90
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (CID 139445065) is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is Cc1ccc(F)c(Cn2nc(-c3ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n3)cc2-c2ccon2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The InChIKey is AEAQZYLMFFRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F8N6O2/c1-11-2-3-13(23)12(6-11)9-36-17(15-4-5-38-35-15)7-16(34-36)19-31-8-14(24)18(33-19)32-10-20(37,21(25,26)27)22(28,29)30/h2-8,37H,9-10H2,1H3,(H,31,32,33).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol has a molecular weight of 548.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-5-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 139445065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).