1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide

C31H29FN6O4 — CID 123312169

IUPAC1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCN1Cc2ccc(NC(=O)C3CC(F)CN3C(=O)Cn3cc(C(C)=O)c4cc(-c5ccnnc5)ccc43)cc2C1=O
InChIInChI=1S/C31H29FN6O4/c1-3-36-14-21-4-6-23(12-24(21)31(36)42)35-30(41)28-11-22(32)15-38(28)29(40)17-37-16-26(18(2)39)25-10-19(5-7-27(25)37)20-8-9-33-34-13-20/h4-10,12-13,16,22,28H,3,11,14-15,17H2,1-2H3,(H,35,41)
InChIKeyCOEXMOUYCYGEKN-UHFFFAOYSA-N
MW568.61 g/mol
LogP3.85
Rot. Bonds7

About 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123312169) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID123312169
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCN1Cc2ccc(NC(=O)C3CC(F)CN3C(=O)Cn3cc(C(C)=O)c4cc(-c5ccnnc5)ccc43)cc2C1=O
InChIInChI=1S/C31H29FN6O4/c1-3-36-14-21-4-6-23(12-24(21)31(36)42)35-30(41)28-11-22(32)15-38(28)29(40)17-37-16-26(18(2)39)25-10-19(5-7-27(25)37)20-8-9-33-34-13-20/h4-10,12-13,16,22,28H,3,11,14-15,17H2,1-2H3,(H,35,41)
InChIKeyCOEXMOUYCYGEKN-UHFFFAOYSA-N
XLogP3.85
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide
CID 144912301
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 118323531
9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate
CID 146238422
1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 138525590
1-[2-[(2S,4R)-4-fluoro-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 138626418
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 118323484
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)-4-fluoropyrrolidine-2-carboxamide
CID 123758107
1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 139314119
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 139208188
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 118323533
(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 118323523
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide (CID 123312169) is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide is CCN1Cc2ccc(NC(=O)C3CC(F)CN3C(=O)Cn3cc(C(C)=O)c4cc(-c5ccnnc5)ccc43)cc2C1=O.
What is the InChIKey of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is COEXMOUYCYGEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-3-36-14-21-4-6-23(12-24(21)31(36)42)35-30(41)28-11-22(32)15-38(28)29(40)17-37-16-26(18(2)39)25-10-19(5-7-27(25)37)20-8-9-33-34-13-20/h4-10,12-13,16,22,28H,3,11,14-15,17H2,1-2H3,(H,35,41).
What are the key properties of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123312169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).