2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one

C25H20ClF3N6O2 — CID 172552612

IUPAC2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2cc(N3CC4(CCN4)C3)ncc2Cl)c(F)c1
InChIInChI=1S/C25H20ClF3N6O2/c26-17-10-30-23(34-12-25(13-34)6-7-31-25)9-22(17)37-21-5-4-15(8-20(21)29)35-24(36)33(14-32-35)11-16-18(27)2-1-3-19(16)28/h1-5,8-10,14,31H,6-7,11-13H2
InChIKeyANIFAJPIVXSXAI-UHFFFAOYSA-N
MW528.92 g/mol
LogP3.89
Rot. Bonds6

About 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one

2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 172552612) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID172552612
Molecular FormulaC25H20ClF3N6O2
Molecular Weight528.92 g/mol
Exact Mass528.13
IUPAC Name2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2cc(N3CC4(CCN4)C3)ncc2Cl)c(F)c1
InChIInChI=1S/C25H20ClF3N6O2/c26-17-10-30-23(34-12-25(13-34)6-7-31-25)9-22(17)37-21-5-4-15(8-20(21)29)35-24(36)33(14-32-35)11-16-18(27)2-1-3-19(16)28/h1-5,8-10,14,31H,6-7,11-13H2
InChIKeyANIFAJPIVXSXAI-UHFFFAOYSA-N
XLogP3.89
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769905
tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate
CID 172552636
2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552613
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769927
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770070
4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one
CID 176769788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one (CID 172552612) is 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one is O=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2cc(N3CC4(CCN4)C3)ncc2Cl)c(F)c1.
What is the InChIKey of 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is ANIFAJPIVXSXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c26-17-10-30-23(34-12-25(13-34)6-7-31-25)9-22(17)37-21-5-4-15(8-20(21)29)35-24(36)33(14-32-35)11-16-18(27)2-1-3-19(16)28/h1-5,8-10,14,31H,6-7,11-13H2.
What are the key properties of 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 528.92 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 172552612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).