N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C31H39FN4O4 — CID 155132902

IUPACN-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
SMILESCO[C@H]1C[C@@H](C2(C)C=C(F)C=CC2)N(C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)[C@H]1C(C)C
InChIInChI=1S/C31H39FN4O4/c1-18(2)28-25(40-6)15-26(31(5)11-7-8-24(32)16-31)36(28)27(37)17-33-29(38)22-10-9-21(19(3)12-22)14-23-13-20(4)34-35-30(23)39/h7-10,12-13,16,18,25-26,28H,11,14-15,17H2,1-6H3,(H,33,38)(H,35,39)/t25-,26-,28-,31?/m0/s1
InChIKeyJJUMSLCIARCXFU-ODCKSBNZSA-N
MW550.68 g/mol
LogP4.17
Rot. Bonds8

About N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 155132902) has the molecular formula C31H39FN4O4 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
PubChem CID155132902
Molecular FormulaC31H39FN4O4
Molecular Weight550.68 g/mol
Exact Mass550.30
IUPAC NameN-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
SMILESCO[C@H]1C[C@@H](C2(C)C=C(F)C=CC2)N(C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)[C@H]1C(C)C
InChIInChI=1S/C31H39FN4O4/c1-18(2)28-25(40-6)15-26(31(5)11-7-8-24(32)16-31)36(28)27(37)17-33-29(38)22-10-9-21(19(3)12-22)14-23-13-20(4)34-35-30(23)39/h7-10,12-13,16,18,25-26,28H,11,14-15,17H2,1-6H3,(H,33,38)(H,35,39)/t25-,26-,28-,31?/m0/s1
InChIKeyJJUMSLCIARCXFU-ODCKSBNZSA-N
XLogP4.17
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide with MolForge

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Related Compounds

N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132852
N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132680
N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132859
N-ethyl-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 138494450
N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132719
N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 134199812
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 134199803
N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 134199816
2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid
CID 138716019
2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid
CID 138716296
2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid
CID 138715950
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 138715915

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 155132902) is N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is CO[C@H]1C[C@@H](C2(C)C=C(F)C=CC2)N(C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)[C@H]1C(C)C.
What is the InChIKey of N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The InChIKey is JJUMSLCIARCXFU-ODCKSBNZSA-N. The full InChI is InChI=1S/C31H39FN4O4/c1-18(2)28-25(40-6)15-26(31(5)11-7-8-24(32)16-31)36(28)27(37)17-33-29(38)22-10-9-21(19(3)12-22)14-23-13-20(4)34-35-30(23)39/h7-10,12-13,16,18,25-26,28H,11,14-15,17H2,1-6H3,(H,33,38)(H,35,39)/t25-,26-,28-,31?/m0/s1.
What are the key properties of N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3S,5S)-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 155132902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).