1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide

C32H32FN5O5 — CID 123681579

IUPAC1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C)cc2c1OCCC2NC(=O)C1CC(F)CN1C(=O)Cn1cc(C(C)=O)c2cc(-c3ccnnc3)ccc21
InChIInChI=1S/C32H32FN5O5/c1-18-10-24-26(7-9-43-31(24)29(11-18)42-3)36-32(41)28-13-22(33)15-38(28)30(40)17-37-16-25(19(2)39)23-12-20(4-5-27(23)37)21-6-8-34-35-14-21/h4-6,8,10-12,14,16,22,26,28H,7,9,13,15,17H2,1-3H3,(H,36,41)
InChIKeyFZHIZZJQDAZUJY-UHFFFAOYSA-N
MW585.64 g/mol
LogP4.20
Rot. Bonds7

About 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide (PubChem CID 123681579) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
PubChem CID123681579
Molecular FormulaC32H32FN5O5
Molecular Weight585.64 g/mol
Exact Mass585.24
IUPAC Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C)cc2c1OCCC2NC(=O)C1CC(F)CN1C(=O)Cn1cc(C(C)=O)c2cc(-c3ccnnc3)ccc21
InChIInChI=1S/C32H32FN5O5/c1-18-10-24-26(7-9-43-31(24)29(11-18)42-3)36-32(41)28-13-22(33)15-38(28)30(40)17-37-16-25(19(2)39)23-12-20(4-5-27(23)37)21-6-8-34-35-14-21/h4-6,8,10-12,14,16,22,26,28H,7,9,13,15,17H2,1-3H3,(H,36,41)
InChIKeyFZHIZZJQDAZUJY-UHFFFAOYSA-N
XLogP4.20
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44306210
US9796741, cmp No. 75
CID 118323609
N-(3,4-dimethoxyphenethyl)-2-oxo-2-(1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)acetamide
CID 16801354
N-(4-ethoxy-3-methoxybenzyl)-2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxoacetamide
CID 18562365
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(8-methoxy-6-methylchroman-4-yl)pyrrolidine-2-carboxamide
CID 118322522
US9796741, cmp No. 162
CID 118323533
US9796741, cmp No. 129
CID 118323548
(2s,4R)-1-(2-(3-acetyl-5-(pyridazin-4-yl)-1H-indol-1-yl)acetyl)-N-(6-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118323662
US9796741, cmp No. 60
CID 118334307
(2S,4R)-1-(2-(3-acetyl-5-(pyridazin-4-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(2,2,6-trifluorobenzo[d][1, 3]dioxol-5-yl)pyrrolidine-2-carboxamide
CID 138626762
US9796741, cmp No. 123
CID 118323412
US9796741, cmp No. 153
CID 118323614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide (CID 123681579) is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide is COc1cc(C)cc2c1OCCC2NC(=O)C1CC(F)CN1C(=O)Cn1cc(C(C)=O)c2cc(-c3ccnnc3)ccc21.
What is the InChIKey of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is FZHIZZJQDAZUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-18-10-24-26(7-9-43-31(24)29(11-18)42-3)36-32(41)28-13-22(33)15-38(28)30(40)17-37-16-25(19(2)39)23-12-20(4-5-27(23)37)21-6-8-34-35-14-21/h4-6,8,10-12,14,16,22,26,28H,7,9,13,15,17H2,1-3H3,(H,36,41).
What are the key properties of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 585.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123681579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).