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

C37H43N7O3 — CID 118454374

IUPAC(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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(C(C)C)n4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C37H43N7O3/c1-22(2)31-14-15-32(40-39-31)25-8-12-30(13-9-25)47-33-17-26(6-7-27(33)20-42-19-24(5)16-34(42)45)36-38-37(44(41-36)23(3)4)28-18-35(46)43(21-28)29-10-11-29/h6-9,12-15,17,22-24,28-29H,10-11,16,18-21H2,1-5H3/t24-,28?/m0/s1
InChIKeyDZKCPGYNTBGSKG-ZZDYIDRTSA-N
MW633.80 g/mol
LogP6.75
Rot. Bonds10

About (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 118454374) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID118454374
Molecular FormulaC37H43N7O3
Molecular Weight633.80 g/mol
Exact Mass633.34
IUPAC Name(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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(C(C)C)n4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C37H43N7O3/c1-22(2)31-14-15-32(40-39-31)25-8-12-30(13-9-25)47-33-17-26(6-7-27(33)20-42-19-24(5)16-34(42)45)36-38-37(44(41-36)23(3)4)28-18-35(46)43(21-28)29-10-11-29/h6-9,12-15,17,22-24,28-29H,10-11,16,18-21H2,1-5H3/t24-,28?/m0/s1
InChIKeyDZKCPGYNTBGSKG-ZZDYIDRTSA-N
XLogP6.75
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 118454374) is (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C(C)C)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-propan-2-yl-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is DZKCPGYNTBGSKG-ZZDYIDRTSA-N. The full InChI is InChI=1S/C37H43N7O3/c1-22(2)31-14-15-32(40-39-31)25-8-12-30(13-9-25)47-33-17-26(6-7-27(33)20-42-19-24(5)16-34(42)45)36-38-37(44(41-36)23(3)4)28-18-35(46)43(21-28)29-10-11-29/h6-9,12-15,17,22-24,28-29H,10-11,16,18-21H2,1-5H3/t24-,28?/m0/s1.
What are the key properties of (4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-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-propan-2-yl-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 633.80 g/mol, XLogP of 6.75, 10 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-propan-2-yl-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 118454374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).