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

C21H18F4N6O2 — CID 90445760

IUPAC4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol
SMILESOCC(CC(F)F)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H18F4N6O2/c22-14-4-2-1-3-12(14)10-31-18(16-5-6-33-30-16)8-17(29-31)21-26-9-15(23)20(28-21)27-13(11-32)7-19(24)25/h1-6,8-9,13,19,32H,7,10-11H2,(H,26,27,28)
InChIKeyKGJKENJMJPNSAT-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.75
Rot. Bonds9

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

4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 90445760) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID90445760
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol
SMILESOCC(CC(F)F)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H18F4N6O2/c22-14-4-2-1-3-12(14)10-31-18(16-5-6-33-30-16)8-17(29-31)21-26-9-15(23)20(28-21)27-13(11-32)7-19(24)25/h1-6,8-9,13,19,32H,7,10-11H2,(H,26,27,28)
InChIKeyKGJKENJMJPNSAT-UHFFFAOYSA-N
XLogP3.75
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol (CID 90445760) is 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol is OCC(CC(F)F)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is KGJKENJMJPNSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c22-14-4-2-1-3-12(14)10-31-18(16-5-6-33-30-16)8-17(29-31)21-26-9-15(23)20(28-21)27-13(11-32)7-19(24)25/h1-6,8-9,13,19,32H,7,10-11H2,(H,26,27,28).
What are the key properties of 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol?
4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 462.41 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 90445760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).