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

C18H13F3N6O2 — CID 130302278

IUPAC2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine
SMILESFc1ccc(-n2cc(COc3nccc(-c4ccc[nH]4)n3)nn2)cc1OC(F)F
InChIInChI=1S/C18H13F3N6O2/c19-13-4-3-12(8-16(13)29-17(20)21)27-9-11(25-26-27)10-28-18-23-7-5-15(24-18)14-2-1-6-22-14/h1-9,17,22H,10H2
InChIKeyHJUJKOIKBNNFOF-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.37
Rot. Bonds7

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

2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine (PubChem CID 130302278) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine
PubChem CID130302278
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine
SMILESFc1ccc(-n2cc(COc3nccc(-c4ccc[nH]4)n3)nn2)cc1OC(F)F
InChIInChI=1S/C18H13F3N6O2/c19-13-4-3-12(8-16(13)29-17(20)21)27-9-11(25-26-27)10-28-18-23-7-5-15(24-18)14-2-1-6-22-14/h1-9,17,22H,10H2
InChIKeyHJUJKOIKBNNFOF-UHFFFAOYSA-N
XLogP3.37
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130302228
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
CID 130302296
1-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]-N-methylmethanamine
CID 130309789
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
CID 130302330
2-[[1-[3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
CID 130309643
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
CID 130309396
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidin-5-ol
CID 130320947
(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
CID 137217515
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130309850
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
CID 130309723
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N,N-dimethylpyrimidin-4-amine
CID 130309851
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine (CID 130302278) is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine is Fc1ccc(-n2cc(COc3nccc(-c4ccc[nH]4)n3)nn2)cc1OC(F)F.
What is the InChIKey of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine?
The InChIKey is HJUJKOIKBNNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-13-4-3-12(8-16(13)29-17(20)21)27-9-11(25-26-27)10-28-18-23-7-5-15(24-18)14-2-1-6-22-14/h1-9,17,22H,10H2.
What are the key properties of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine?
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine has a molecular weight of 402.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine is sourced from PubChem (CID 130302278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).