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

C34H36FN7O3 — CID 118454138

IUPAC(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4n[nH]c(C5CC(=O)N(C6CC6)C5)n4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C34H36FN7O3/c1-19(2)28-10-11-29(38-37-28)21-4-8-25(9-5-21)45-30-15-26(27(35)13-22(30)17-41-16-20(3)12-31(41)43)34-36-33(39-40-34)23-14-32(44)42(18-23)24-6-7-24/h4-5,8-11,13,15,19-20,23-24H,6-7,12,14,16-18H2,1-3H3,(H,36,39,40)/t20-,23?/m0/s1
InChIKeyHDLNOZBSHAEBNH-AJZOCDQUSA-N
MW609.71 g/mol
LogP5.83
Rot. Bonds9

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

(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 118454138) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID118454138
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4n[nH]c(C5CC(=O)N(C6CC6)C5)n4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C34H36FN7O3/c1-19(2)28-10-11-29(38-37-28)21-4-8-25(9-5-21)45-30-15-26(27(35)13-22(30)17-41-16-20(3)12-31(41)43)34-36-33(39-40-34)23-14-32(44)42(18-23)24-6-7-24/h4-5,8-11,13,15,19-20,23-24H,6-7,12,14,16-18H2,1-3H3,(H,36,39,40)/t20-,23?/m0/s1
InChIKeyHDLNOZBSHAEBNH-AJZOCDQUSA-N
XLogP5.83
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 118454138) is (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is CC(C)c1ccc(-c2ccc(Oc3cc(-c4n[nH]c(C5CC(=O)N(C6CC6)C5)n4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is HDLNOZBSHAEBNH-AJZOCDQUSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-19(2)28-10-11-29(38-37-28)21-4-8-25(9-5-21)45-30-15-26(27(35)13-22(30)17-41-16-20(3)12-31(41)43)34-36-33(39-40-34)23-14-32(44)42(18-23)24-6-7-24/h4-5,8-11,13,15,19-20,23-24H,6-7,12,14,16-18H2,1-3H3,(H,36,39,40)/t20-,23?/m0/s1.
What are the key properties of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 609.71 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 118454138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).