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

C22H17F7N6O2 — CID 145046992

IUPAC1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESCc1ccccc1Cn1nc(-c2ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n2)cc1-c1ncco1
InChIInChI=1S/C22H17F7N6O2/c1-12-4-2-3-5-13(12)10-35-16(19-30-6-7-37-19)8-15(34-35)18-31-9-14(23)17(33-18)32-11-20(36,21(24,25)26)22(27,28)29/h2-9,36H,10-11H2,1H3,(H,31,32,33)
InChIKeyQRJBFGGTDMJOIH-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.76
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-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-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (PubChem CID 145046992) has the molecular formula C22H17F7N6O2 and a molecular weight of 530.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-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-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
PubChem CID145046992
Molecular FormulaC22H17F7N6O2
Molecular Weight530.40 g/mol
Exact Mass530.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESCc1ccccc1Cn1nc(-c2ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n2)cc1-c1ncco1
InChIInChI=1S/C22H17F7N6O2/c1-12-4-2-3-5-13(12)10-35-16(19-30-6-7-37-19)8-15(34-35)18-31-9-14(23)17(33-18)32-11-20(36,21(24,25)26)22(27,28)29/h2-9,36H,10-11H2,1H3,(H,31,32,33)
InChIKeyQRJBFGGTDMJOIH-UHFFFAOYSA-N
XLogP4.76
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-(5-am i no-2-(2,6-difluorobenzy1)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-l-isopropylpyrdin-2(1H)-one
CID 146490903
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 645008
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 652821
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 68084651
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid
CID 90446466
8-(2-Cyclopropyl-6-methylpyridin-4-yl)-2-(2,6-di fluorobenzyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490612
5-(5-amino-2-(2,6-difluorobenzyl)-7-(4-methyloxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-1-methylpyridin-2(1H)-one
CID 146490673
5-(5-amino-2-(2,6-difluorobenzyl)-7-(5-methyloxazol-2-yl)-[l,2,4]triazolo[l,5-c]pyrimidin-8-yl)-1-methylpyridin-2(1H)-one
CID 146490674
5-(5-amino-2-((3-fluoropyridin-2-yl)methyl)-7-(oxazol-2-yl)-[l,2,4]triazolo[l,5-c]pyrimidin-8-yl)-1-methylpyridin-2(1H)-one
CID 146490863
5-(5-amino-2-(2,6-difluorobenzyl)-7-(oxazol-2-y1)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-1-methyl pyridin-2(lH)-one
CID 146490867
2-[(2,6-Difluorophenyl)methyl]-8-(2,6-dimethylp yridin-4-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo [1,5-c]pyrimidin-5-amine
CID 146490882
8-(2-Amino-6-methylpyridin-4-yl)-2-(2,6-difluor obenzyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c] pyrimidin-5-amine
CID 146490904

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-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-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (CID 145046992) is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-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-methylphenyl)methyl]-5-(1,3-oxazol-2-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-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is Cc1ccccc1Cn1nc(-c2ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n2)cc1-c1ncco1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The InChIKey is QRJBFGGTDMJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N6O2/c1-12-4-2-3-5-13(12)10-35-16(19-30-6-7-37-19)8-15(34-35)18-31-9-14(23)17(33-18)32-11-20(36,21(24,25)26)22(27,28)29/h2-9,36H,10-11H2,1H3,(H,31,32,33).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-methylphenyl)methyl]-5-(1,3-oxazol-2-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-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol has a molecular weight of 530.40 g/mol, XLogP of 4.76, 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-methylphenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 145046992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).