2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine

C18H14F3N7O — CID 130309525

IUPAC2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine
SMILESCC(F)(F)c1cc(-n2cc(COc3nccc(-c4cn[nH]c4)n3)nn2)ccc1F
InChIInChI=1S/C18H14F3N7O/c1-18(20,21)14-6-13(2-3-15(14)19)28-9-12(26-27-28)10-29-17-22-5-4-16(25-17)11-7-23-24-8-11/h2-9H,10H2,1H3,(H,23,24)
InChIKeyWBUFITGSRVAYRU-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.28
Rot. Bonds6

About 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine (PubChem CID 130309525) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine
PubChem CID130309525
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine
SMILESCC(F)(F)c1cc(-n2cc(COc3nccc(-c4cn[nH]c4)n3)nn2)ccc1F
InChIInChI=1S/C18H14F3N7O/c1-18(20,21)14-6-13(2-3-15(14)19)28-9-12(26-27-28)10-29-17-22-5-4-16(25-17)11-7-23-24-8-11/h2-9H,10H2,1H3,(H,23,24)
InChIKeyWBUFITGSRVAYRU-UHFFFAOYSA-N
XLogP3.28
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine with MolForge

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Related Compounds

US10071988, Example 149
CID 130302262
US10071988, Example 89
CID 130309450
US10071988, Example 51
CID 130302350
5-Ethyl-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130309430
2-[[1-(4-Fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441
US10071988, Example 406
CID 130309700
US10071988, Example 407
CID 130309701
US10071988, Example 446
CID 130309732
5-Chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
CID 130309752
2-[[1-(4-Fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
CID 130309755
2-(1H-pyrazol-4-yl)-4-[6-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-yl]morpholine
CID 139344342
US10071988, Example 588
CID 130302190

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine?
The IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine (CID 130309525) is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine is CC(F)(F)c1cc(-n2cc(COc3nccc(-c4cn[nH]c4)n3)nn2)ccc1F.
What is the InChIKey of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine?
The InChIKey is WBUFITGSRVAYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O/c1-18(20,21)14-6-13(2-3-15(14)19)28-9-12(26-27-28)10-29-17-22-5-4-16(25-17)11-7-23-24-8-11/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine?
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine has a molecular weight of 401.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrazol-4-yl)pyrimidine is sourced from PubChem (CID 130309525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).