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

C30H36FN5O3 — CID 161188057

IUPAC(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane
SMILESC.CN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1CCOC1
InChIInChI=1S/C29H32FN5O3.CH4/c1-34(26-14-15-38-19-26)17-21-5-11-25(12-6-21)35-18-22(16-28(35)36)29(37)31-27-13-10-24(32-33-27)9-4-20-2-7-23(30)8-3-20;/h2-3,5-8,10-13,22,26H,4,9,14-19H2,1H3,(H,31,33,37);1H4/t22-,26?;/m0./s1
InChIKeyUTISQRFSJYGISK-CTELWIMWSA-N
MW533.65 g/mol
LogP4.25
Rot. Bonds9

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

(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane (PubChem CID 161188057) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane.

Molecular Properties

Compound Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane
PubChem CID161188057
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane
SMILESC.CN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1CCOC1
InChIInChI=1S/C29H32FN5O3.CH4/c1-34(26-14-15-38-19-26)17-21-5-11-25(12-6-21)35-18-22(16-28(35)36)29(37)31-27-13-10-24(32-33-27)9-4-20-2-7-23(30)8-3-20;/h2-3,5-8,10-13,22,26H,4,9,14-19H2,1H3,(H,31,33,37);1H4/t22-,26?;/m0./s1
InChIKeyUTISQRFSJYGISK-CTELWIMWSA-N
XLogP4.25
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.25
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-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445965
N-(5-chloro-2-pyridinyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6459090
N-[5-[2-(4-chlorophenyl)ethyl]-1H-pyrazol-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445904
(3S)-1-(4-fluorophenyl)-N-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 755530
1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 138546528
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
1-(4-acetylphenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113188903
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909
(3S)-1-(4-fluorophenyl)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 7369086
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate
CID 29131913
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90607382

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane?
The IUPAC name of (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) is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane.
What is the SMILES notation for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane?
The canonical SMILES for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane is C.CN(Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CCc4ccc(F)cc4)nn3)CC2=O)cc1)C1CCOC1.
What is the InChIKey of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane?
The InChIKey is UTISQRFSJYGISK-CTELWIMWSA-N. The full InChI is InChI=1S/C29H32FN5O3.CH4/c1-34(26-14-15-38-19-26)17-21-5-11-25(12-6-21)35-18-22(16-28(35)36)29(37)31-27-13-10-24(32-33-27)9-4-20-2-7-23(30)8-3-20;/h2-3,5-8,10-13,22,26H,4,9,14-19H2,1H3,(H,31,33,37);1H4/t22-,26?;/m0./s1.
What are the key properties of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane?
(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane has a molecular weight of 533.65 g/mol, XLogP of 4.25, 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(oxolan-3-yl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide;methane is sourced from PubChem (CID 161188057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).