1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide

C29H22F4N6O4 — CID 123235330

IUPAC1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H22F4N6O4/c1-15(40)22-13-38(23-5-2-16(8-21(22)23)17-6-7-34-35-11-17)14-26(41)39-12-19(30)10-24(39)28(42)36-27-20-4-3-18(29(31,32)33)9-25(20)43-37-27/h2-9,11,13,19,24H,10,12,14H2,1H3,(H,36,37,42)
InChIKeyWSSSSGFQWSDRSS-UHFFFAOYSA-N
MW594.53 g/mol
LogP5.04
Rot. Bonds6

About 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 123235330) has the molecular formula C29H22F4N6O4 and a molecular weight of 594.53 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID123235330
Molecular FormulaC29H22F4N6O4
Molecular Weight594.53 g/mol
Exact Mass594.16
IUPAC Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H22F4N6O4/c1-15(40)22-13-38(23-5-2-16(8-21(22)23)17-6-7-34-35-11-17)14-26(41)39-12-19(30)10-24(39)28(42)36-27-20-4-3-18(29(31,32)33)9-25(20)43-37-27/h2-9,11,13,19,24H,10,12,14H2,1H3,(H,36,37,42)
InChIKeyWSSSSGFQWSDRSS-UHFFFAOYSA-N
XLogP5.04
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aminobenzisoxazole 2t
CID 23646305
1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-(methylpyridin-4-ylamino)phenyl]-1H-indazole-3-carboxamide
CID 24773379
1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethylaminoethyl)pyridin-4-ylamino]-2-fluorophenyl}-7-fluoro-1H-indazole-3-carboxamide
CID 24773469
US10660876, Cmpd No. 52
CID 118322650
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethyl)benzo [d]isoxazol-3-yl)pyrrolidine-2-carboxamide
CID 118333558
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methylisoxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione
CID 508011
1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 127027583
US9796741, cmp No. 42
CID 118323699
US9796741, cmp No. 112
CID 118323766
(2S,4R)-1-(2-(3-acetyl-5-(pyridazin-4-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethyl) benzo[d]isoxazol-3-yl)pyrrolidine-2-carboxamide
CID 138626321
1-(2-((2S,4R)-4-fluoro-2-(6-(trifluoromethyl) benzo[d]isoxazol-3-ylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-yl)-1H-indazole-3-carboxamide
CID 138626508
2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide
CID 20760183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide (CID 123235330) is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is WSSSSGFQWSDRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O4/c1-15(40)22-13-38(23-5-2-16(8-21(22)23)17-6-7-34-35-11-17)14-26(41)39-12-19(30)10-24(39)28(42)36-27-20-4-3-18(29(31,32)33)9-25(20)43-37-27/h2-9,11,13,19,24H,10,12,14H2,1H3,(H,36,37,42).
What are the key properties of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 594.53 g/mol, XLogP of 5.04, 6 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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123235330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).