2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine

C17H14F4N6O2 — CID 130309783

IUPAC2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine
SMILESFc1ccc(-n2cc(COc3nccc(N4CC(F)C4)n3)nn2)cc1OC(F)F
InChIInChI=1S/C17H14F4N6O2/c18-10-6-26(7-10)15-3-4-22-17(23-15)28-9-11-8-27(25-24-11)12-1-2-13(19)14(5-12)29-16(20)21/h1-5,8,10,16H,6-7,9H2
InChIKeyKVKDWYWBOKOSHV-UHFFFAOYSA-N
MW410.33 g/mol
LogP2.53
Rot. Bonds7

About 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine

2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine (PubChem CID 130309783) has the molecular formula C17H14F4N6O2 and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine
PubChem CID130309783
Molecular FormulaC17H14F4N6O2
Molecular Weight410.33 g/mol
Exact Mass410.11
IUPAC Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine
SMILESFc1ccc(-n2cc(COc3nccc(N4CC(F)C4)n3)nn2)cc1OC(F)F
InChIInChI=1S/C17H14F4N6O2/c18-10-6-26(7-10)15-3-4-22-17(23-15)28-9-11-8-27(25-24-11)12-1-2-13(19)14(5-12)29-16(20)21/h1-5,8,10,16H,6-7,9H2
InChIKeyKVKDWYWBOKOSHV-UHFFFAOYSA-N
XLogP2.53
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US10071988, Example 374
CID 130302340
US10071988, Example 167
CID 130302351
US10071988, Example 10
CID 130309375
4-[[1-[4-Chloro-3-(difluoromethoxy)phenyl]triazol-4-
CID 130309378
US10071988, Example 22
CID 130309388
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 165
CID 130309507
US10071988, Example 499
CID 130309770
US10071988, Example 500
CID 130309771
US10071988, Example 503
CID 130309786
2-N-[5-fluoro-2-methoxy-4-[5-(methoxymethyl)-3-methylpyrazol-1-yl]phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 71577484

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine (CID 130309783) is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine is Fc1ccc(-n2cc(COc3nccc(N4CC(F)C4)n3)nn2)cc1OC(F)F.
What is the InChIKey of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine?
The InChIKey is KVKDWYWBOKOSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O2/c18-10-6-26(7-10)15-3-4-22-17(23-15)28-9-11-8-27(25-24-11)12-1-2-13(19)14(5-12)29-16(20)21/h1-5,8,10,16H,6-7,9H2.
What are the key properties of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine?
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine has a molecular weight of 410.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(3-fluoroazetidin-1-yl)pyrimidine is sourced from PubChem (CID 130309783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).