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

C36H39F2N7O3 — CID 118465789

IUPAC(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)n(CC(F)F)n4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C36H39F2N7O3/c1-21(2)29-12-13-30(41-40-29)23-6-10-28(11-7-23)48-31-15-24(4-5-25(31)18-43-17-22(3)14-33(43)46)35-39-36(45(42-35)20-32(37)38)26-16-34(47)44(19-26)27-8-9-27/h4-7,10-13,15,21-22,26-27,32H,8-9,14,16-20H2,1-3H3/t22-,26?/m0/s1
InChIKeyDTHKKRSHVKESHJ-CHQVSRGASA-N
MW655.75 g/mol
LogP6.43
Rot. Bonds11

About (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 118465789) has the molecular formula C36H39F2N7O3 and a molecular weight of 655.75 g/mol. Its IUPAC name is (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID118465789
Molecular FormulaC36H39F2N7O3
Molecular Weight655.75 g/mol
Exact Mass655.31
IUPAC Name(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)n(CC(F)F)n4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C36H39F2N7O3/c1-21(2)29-12-13-30(41-40-29)23-6-10-28(11-7-23)48-31-15-24(4-5-25(31)18-43-17-22(3)14-33(43)46)35-39-36(45(42-35)20-32(37)38)26-16-34(47)44(19-26)27-8-9-27/h4-7,10-13,15,21-22,26-27,32H,8-9,14,16-20H2,1-3H3/t22-,26?/m0/s1
InChIKeyDTHKKRSHVKESHJ-CHQVSRGASA-N
XLogP6.43
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 118465789) is (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is CC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)n(CC(F)F)n4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is DTHKKRSHVKESHJ-CHQVSRGASA-N. The full InChI is InChI=1S/C36H39F2N7O3/c1-21(2)29-12-13-30(41-40-29)23-6-10-28(11-7-23)48-31-15-24(4-5-25(31)18-43-17-22(3)14-33(43)46)35-39-36(45(42-35)20-32(37)38)26-16-34(47)44(19-26)27-8-9-27/h4-7,10-13,15,21-22,26-27,32H,8-9,14,16-20H2,1-3H3/t22-,26?/m0/s1.
What are the key properties of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-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)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 655.75 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 118465789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).