2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine

C18H16F4N6O — CID 130309711

IUPAC2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine
SMILESCC1(F)CN(c2cnc(OCc3cn(-c4ccc(F)c(C(F)F)c4)nn3)nc2)C1
InChIInChI=1S/C18H16F4N6O/c1-18(22)9-27(10-18)13-5-23-17(24-6-13)29-8-11-7-28(26-25-11)12-2-3-15(19)14(4-12)16(20)21/h2-7,16H,8-10H2,1H3
InChIKeyNMEDYVWGPXZPSY-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.26
Rot. Bonds6

About 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine

2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine (PubChem CID 130309711) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine
PubChem CID130309711
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine
SMILESCC1(F)CN(c2cnc(OCc3cn(-c4ccc(F)c(C(F)F)c4)nn3)nc2)C1
InChIInChI=1S/C18H16F4N6O/c1-18(22)9-27(10-18)13-5-23-17(24-6-13)29-8-11-7-28(26-25-11)12-2-3-15(19)14(4-12)16(20)21/h2-7,16H,8-10H2,1H3
InChIKeyNMEDYVWGPXZPSY-UHFFFAOYSA-N
XLogP3.26
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

((1-(4-Fluoro-3-methylphenyl)-1h-1,2,3-triazol-4-yl)methoxy)-5-methoxypyrimidine
CID 130309431
US10071988, Example 149
CID 130302262
US10071988, Example 89
CID 130309450
US10071988, Example 175
CID 130309516
US10071988, Example 51
CID 130302350
2-[[1-(3-Bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309379
US10071988, Example 154
CID 130309402
2-[[1-(3-Bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309404
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine (CID 130309711) is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine is CC1(F)CN(c2cnc(OCc3cn(-c4ccc(F)c(C(F)F)c4)nn3)nc2)C1.
What is the InChIKey of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine?
The InChIKey is NMEDYVWGPXZPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O/c1-18(22)9-27(10-18)13-5-23-17(24-6-13)29-8-11-7-28(26-25-11)12-2-3-15(19)14(4-12)16(20)21/h2-7,16H,8-10H2,1H3.
What are the key properties of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine?
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine has a molecular weight of 408.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine is sourced from PubChem (CID 130309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).