[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

C28H30F6N6O3 — CID 170113360

IUPAC[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
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)O)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)c(C(F)(F)F)nc12
InChIInChI=1S/C28H30F6N6O3/c1-14(18-5-4-6-20(22(18)29)27(30,31)16(3)41)35-25-19-11-21(24(28(32,33)34)36-23(19)15(2)37-38-25)39-7-9-40(10-8-39)26(42)17-12-43-13-17/h4-6,11,14,16-17,41H,7-10,12-13H2,1-3H3,(H,35,38)/t14-,16?/m1/s1
InChIKeyUKSWGIREIVTRIH-IURRXHLWSA-N
MW612.58 g/mol
LogP4.43
Rot. Bonds7

About [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

[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 (PubChem CID 170113360) has the molecular formula C28H30F6N6O3 and a molecular weight of 612.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170113360
Molecular FormulaC28H30F6N6O3
Molecular Weight612.58 g/mol
Exact Mass612.23
IUPAC Name[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
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)O)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)c(C(F)(F)F)nc12
InChIInChI=1S/C28H30F6N6O3/c1-14(18-5-4-6-20(22(18)29)27(30,31)16(3)41)35-25-19-11-21(24(28(32,33)34)36-23(19)15(2)37-38-25)39-7-9-40(10-8-39)26(42)17-12-43-13-17/h4-6,11,14,16-17,41H,7-10,12-13H2,1-3H3,(H,35,38)/t14-,16?/m1/s1
InChIKeyUKSWGIREIVTRIH-IURRXHLWSA-N
XLogP4.43
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
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
1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 170114864
[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-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol
CID 170113512
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170113313
[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
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
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
CID 170113133
2-[3-[(1R)-1-[[3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170114740
3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113731
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)O)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)c(C(F)(F)F)nc12.
What is the InChIKey of [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?
The InChIKey is UKSWGIREIVTRIH-IURRXHLWSA-N. The full InChI is InChI=1S/C28H30F6N6O3/c1-14(18-5-4-6-20(22(18)29)27(30,31)16(3)41)35-25-19-11-21(24(28(32,33)34)36-23(19)15(2)37-38-25)39-7-9-40(10-8-39)26(42)17-12-43-13-17/h4-6,11,14,16-17,41H,7-10,12-13H2,1-3H3,(H,35,38)/t14-,16?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 612.58 g/mol, XLogP of 4.43, 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-hydroxypropyl)-2-fluorophenyl]ethyl]amino]-8-methyl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 170113360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).