[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

C28H33F3N6O3 — CID 170112749

IUPAC[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)cnc12
InChIInChI=1S/C28H33F3N6O3/c1-16(20-6-5-7-22(23(20)29)28(30,31)27(3,4)39)33-25-21-12-19(13-32-24(21)17(2)34-35-25)36-8-10-37(11-9-36)26(38)18-14-40-15-18/h5-7,12-13,16,18,39H,8-11,14-15H2,1-4H3,(H,33,35)/t16-/m1/s1
InChIKeyYLNJWEVAXWUBNN-MRXNPFEDSA-N
MW558.61 g/mol
LogP3.80
Rot. Bonds7

About [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 170112749) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
PubChem CID170112749
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)cnc12
InChIInChI=1S/C28H33F3N6O3/c1-16(20-6-5-7-22(23(20)29)28(30,31)27(3,4)39)33-25-21-12-19(13-32-24(21)17(2)34-35-25)36-8-10-37(11-9-36)26(38)18-14-40-15-18/h5-7,12-13,16,18,39H,8-11,14-15H2,1-4H3,(H,33,35)/t16-/m1/s1
InChIKeyYLNJWEVAXWUBNN-MRXNPFEDSA-N
XLogP3.80
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone with MolForge

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Related Compounds

[4-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112786
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170110248
[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethyl]amino]-8-methyl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170113360
1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112128
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954246
1-[difluoro-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]methyl]cyclopropan-1-ol
CID 170112918
1-[5-[[(1R)-1-[3-[difluoro-(1-hydroxycyclopropyl)methyl]-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]azetidin-3-ol
CID 170111447
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114407
2-[3-[(1R)-1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170112972
(8aR)-2-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 170111662
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]ethanol
CID 168954147

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (CID 170112749) is [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)cnc12.
What is the InChIKey of [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is YLNJWEVAXWUBNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-16(20-6-5-7-22(23(20)29)28(30,31)27(3,4)39)33-25-21-12-19(13-32-24(21)17(2)34-35-25)36-8-10-37(11-9-36)26(38)18-14-40-15-18/h5-7,12-13,16,18,39H,8-11,14-15H2,1-4H3,(H,33,35)/t16-/m1/s1.
What are the key properties of [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 558.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 170112749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).