3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione

C40H38F4N6O2 — CID 176710313

IUPAC3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
SMILESCc1nnc(NC(C)c2cccc(C(F)F)c2F)c2cc(-c3ccc(F)c(CN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)c3)ncc12
InChIInChI=1S/C40H38F4N6O2/c1-22(29-4-3-5-31(37(29)42)38(43)44)46-39-32-19-35(45-20-33(32)23(2)48-49-39)27-10-12-34(41)28(18-27)21-50-16-14-25(15-17-50)24-6-8-26(9-7-24)30-11-13-36(51)47-40(30)52/h3-10,12,18-20,22,25,30,38H,11,13-17,21H2,1-2H3,(H,46,49)(H,47,51,52)
InChIKeyAFXXOBJNPIGZKG-UHFFFAOYSA-N
MW710.78 g/mol
LogP8.29
Rot. Bonds9

About 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione

3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (PubChem CID 176710313) has the molecular formula C40H38F4N6O2 and a molecular weight of 710.78 g/mol. Its IUPAC name is 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
PubChem CID176710313
Molecular FormulaC40H38F4N6O2
Molecular Weight710.78 g/mol
Exact Mass710.30
IUPAC Name3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
SMILESCc1nnc(NC(C)c2cccc(C(F)F)c2F)c2cc(-c3ccc(F)c(CN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)c3)ncc12
InChIInChI=1S/C40H38F4N6O2/c1-22(29-4-3-5-31(37(29)42)38(43)44)46-39-32-19-35(45-20-33(32)23(2)48-49-39)27-10-12-34(41)28(18-27)21-50-16-14-25(15-17-50)24-6-8-26(9-7-24)30-11-13-36(51)47-40(30)52/h3-10,12,18-20,22,25,30,38H,11,13-17,21H2,1-2H3,(H,46,49)(H,47,51,52)
InChIKeyAFXXOBJNPIGZKG-UHFFFAOYSA-N
XLogP8.29
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane
CID 176710336
3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione
CID 176710328
3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176710377
3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione
CID 176710245
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310901
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyrido[3,4-d]pyridazin-4-one
CID 163257219
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
CID 172864971
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167638411
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
CID 167311035
(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 162680250

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (CID 176710313) is 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is Cc1nnc(NC(C)c2cccc(C(F)F)c2F)c2cc(-c3ccc(F)c(CN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)c3)ncc12.
What is the InChIKey of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
The InChIKey is AFXXOBJNPIGZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F4N6O2/c1-22(29-4-3-5-31(37(29)42)38(43)44)46-39-32-19-35(45-20-33(32)23(2)48-49-39)27-10-12-34(41)28(18-27)21-50-16-14-25(15-17-50)24-6-8-26(9-7-24)30-11-13-36(51)47-40(30)52/h3-10,12,18-20,22,25,30,38H,11,13-17,21H2,1-2H3,(H,46,49)(H,47,51,52).
What are the key properties of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione has a molecular weight of 710.78 g/mol, XLogP of 8.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176710313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).