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

C28H30FN5O3 — CID 122445965

IUPAC(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(F)cc2)nn1)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
InChIInChI=1S/C28H30FN5O3/c29-23-6-1-20(2-7-23)3-8-24-9-12-26(32-31-24)30-28(36)22-17-27(35)34(19-22)25-10-4-21(5-11-25)18-33-13-15-37-16-14-33/h1-2,4-7,9-12,22H,3,8,13-19H2,(H,30,32,36)/t22-/m0/s1
InChIKeyGEPLIZKJBOVQPU-QFIPXVFZSA-N
MW503.58 g/mol
LogP3.22
Rot. Bonds8

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

(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122445965) 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-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122445965
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(F)cc2)nn1)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
InChIInChI=1S/C28H30FN5O3/c29-23-6-1-20(2-7-23)3-8-24-9-12-26(32-31-24)30-28(36)22-17-27(35)34(19-22)25-10-4-21(5-11-25)18-33-13-15-37-16-14-33/h1-2,4-7,9-12,22H,3,8,13-19H2,(H,30,32,36)/t22-/m0/s1
InChIKeyGEPLIZKJBOVQPU-QFIPXVFZSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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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Related Compounds

(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane
CID 161188057
N-[5-[2-(4-chlorophenyl)ethyl]-1H-pyrazol-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445904
N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108730965
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 122445933
N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane
CID 161234104
N-(5-chloro-2-pyridinyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6459090
(3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445895
1-(2-ethylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112772299
(3S)-1-(4-fluorophenyl)-N-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 755530
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122445965) is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(CCc2ccc(F)cc2)nn1)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1.
What is the InChIKey of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GEPLIZKJBOVQPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-23-6-1-20(2-7-23)3-8-24-9-12-26(32-31-24)30-28(36)22-17-27(35)34(19-22)25-10-4-21(5-11-25)18-33-13-15-37-16-14-33/h1-2,4-7,9-12,22H,3,8,13-19H2,(H,30,32,36)/t22-/m0/s1.
What are the key properties of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.22, 8 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-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122445965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).