1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one

C35H32F3N7O3 — CID 118454432

IUPAC1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4n[nH]c(C5CC(=O)N(C6CC6)C5)n4)ccc3Cn3cc(C(F)(F)F)ccc3=O)cc2)nn1
InChIInChI=1S/C35H32F3N7O3/c1-20(2)28-12-13-29(41-40-28)21-5-10-27(11-6-21)48-30-15-22(3-4-23(30)17-44-19-25(35(36,37)38)7-14-31(44)46)33-39-34(43-42-33)24-16-32(47)45(18-24)26-8-9-26/h3-7,10-15,19-20,24,26H,8-9,16-18H2,1-2H3,(H,39,42,43)
InChIKeyWWYAXFHHJGKGNP-UHFFFAOYSA-N
MW655.68 g/mol
LogP6.55
Rot. Bonds9

About 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one

1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 118454432) has the molecular formula C35H32F3N7O3 and a molecular weight of 655.68 g/mol. Its IUPAC name is 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID118454432
Molecular FormulaC35H32F3N7O3
Molecular Weight655.68 g/mol
Exact Mass655.25
IUPAC Name1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4n[nH]c(C5CC(=O)N(C6CC6)C5)n4)ccc3Cn3cc(C(F)(F)F)ccc3=O)cc2)nn1
InChIInChI=1S/C35H32F3N7O3/c1-20(2)28-12-13-29(41-40-28)21-5-10-27(11-6-21)48-30-15-22(3-4-23(30)17-44-19-25(35(36,37)38)7-14-31(44)46)33-39-34(43-42-33)24-16-32(47)45(18-24)26-8-9-26/h3-7,10-15,19-20,24,26H,8-9,16-18H2,1-2H3,(H,39,42,43)
InChIKeyWWYAXFHHJGKGNP-UHFFFAOYSA-N
XLogP6.55
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 118454432) is 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one is CC(C)c1ccc(-c2ccc(Oc3cc(-c4n[nH]c(C5CC(=O)N(C6CC6)C5)n4)ccc3Cn3cc(C(F)(F)F)ccc3=O)cc2)nn1.
What is the InChIKey of 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is WWYAXFHHJGKGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N7O3/c1-20(2)28-12-13-29(41-40-28)21-5-10-27(11-6-21)48-30-15-22(3-4-23(30)17-44-19-25(35(36,37)38)7-14-31(44)46)33-39-34(43-42-33)24-16-32(47)45(18-24)26-8-9-26/h3-7,10-15,19-20,24,26H,8-9,16-18H2,1-2H3,(H,39,42,43).
What are the key properties of 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 655.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 118454432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).