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

C28H30FN5O3 — CID 122445852

IUPAC(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1COC1
InChIInChI=1S/C28H30FN5O3/c1-33(25-17-37-18-25)15-20-5-11-24(12-6-20)34-16-21(14-27(34)35)28(36)30-26-13-10-23(31-32-26)9-4-19-2-7-22(29)8-3-19/h2-3,5-8,10-13,21,25H,4,9,14-18H2,1H3,(H,30,32,36)/t21-/m0/s1
InChIKeyCUXKKZWQRIAOIO-NRFANRHFSA-N
MW503.58 g/mol
LogP3.22
Rot. Bonds9

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

(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122445852) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-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(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122445852
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1COC1
InChIInChI=1S/C28H30FN5O3/c1-33(25-17-37-18-25)15-20-5-11-24(12-6-20)34-16-21(14-27(34)35)28(36)30-26-13-10-23(31-32-26)9-4-19-2-7-22(29)8-3-19/h2-3,5-8,10-13,21,25H,4,9,14-18H2,1H3,(H,30,32,36)/t21-/m0/s1
InChIKeyCUXKKZWQRIAOIO-NRFANRHFSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-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(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122445852) is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-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(oxetan-3-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(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is CN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1COC1.
What is the InChIKey of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CUXKKZWQRIAOIO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-33(25-17-37-18-25)15-20-5-11-24(12-6-20)34-16-21(14-27(34)35)28(36)30-26-13-10-23(31-32-26)9-4-19-2-7-22(29)8-3-19/h2-3,5-8,10-13,21,25H,4,9,14-18H2,1H3,(H,30,32,36)/t21-/m0/s1.
What are the key properties of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.22, 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(oxetan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122445852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).