(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide

C30H34FN5O3 — CID 122445930

IUPAC(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1CCOCC1
InChIInChI=1S/C30H34FN5O3/c1-35(26-14-16-39-17-15-26)19-22-5-11-27(12-6-22)36-20-23(18-29(36)37)30(38)32-28-13-10-25(33-34-28)9-4-21-2-7-24(31)8-3-21/h2-3,5-8,10-13,23,26H,4,9,14-20H2,1H3,(H,32,34,38)/t23-/m0/s1
InChIKeyDVMHVVXOOPOUNC-QHCPKHFHSA-N
MW531.63 g/mol
LogP4.00
Rot. Bonds9

About (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122445930) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122445930
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1CCOCC1
InChIInChI=1S/C30H34FN5O3/c1-35(26-14-16-39-17-15-26)19-22-5-11-27(12-6-22)36-20-23(18-29(36)37)30(38)32-28-13-10-25(33-34-28)9-4-21-2-7-24(31)8-3-21/h2-3,5-8,10-13,23,26H,4,9,14-20H2,1H3,(H,32,34,38)/t23-/m0/s1
InChIKeyDVMHVVXOOPOUNC-QHCPKHFHSA-N
XLogP4.00
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122445930) is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is CN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1CCOCC1.
What is the InChIKey of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DVMHVVXOOPOUNC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-35(26-14-16-39-17-15-26)19-22-5-11-27(12-6-22)36-20-23(18-29(36)37)30(38)32-28-13-10-25(33-34-28)9-4-21-2-7-24(31)8-3-21/h2-3,5-8,10-13,23,26H,4,9,14-20H2,1H3,(H,32,34,38)/t23-/m0/s1.
What are the key properties of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122445930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).