1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol

C24H28F3N5O — CID 170112128

IUPAC1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cc(N3CCC(C)(O)CC3)cnc12
InChIInChI=1S/C24H28F3N5O/c1-14(17-6-5-7-19(20(17)25)24(4,26)27)29-22-18-12-16(13-28-21(18)15(2)30-31-22)32-10-8-23(3,33)9-11-32/h5-7,12-14,33H,8-11H2,1-4H3,(H,29,31)/t14-/m1/s1
InChIKeyNLQBDWLBFCXIBF-CQSZACIVSA-N
MW459.52 g/mol
LogP5.11
Rot. Bonds5

About 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol

1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol (PubChem CID 170112128) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
PubChem CID170112128
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cc(N3CCC(C)(O)CC3)cnc12
InChIInChI=1S/C24H28F3N5O/c1-14(17-6-5-7-19(20(17)25)24(4,26)27)29-22-18-12-16(13-28-21(18)15(2)30-31-22)32-10-8-23(3,33)9-11-32/h5-7,12-14,33H,8-11H2,1-4H3,(H,29,31)/t14-/m1/s1
InChIKeyNLQBDWLBFCXIBF-CQSZACIVSA-N
XLogP5.11
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112120
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
1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112069
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-[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
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
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
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
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-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170110939
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 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) is 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol is Cc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cc(N3CCC(C)(O)CC3)cnc12.
What is the InChIKey of 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?
The InChIKey is NLQBDWLBFCXIBF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-14(17-6-5-7-19(20(17)25)24(4,26)27)29-22-18-12-16(13-28-21(18)15(2)30-31-22)32-10-8-23(3,33)9-11-32/h5-7,12-14,33H,8-11H2,1-4H3,(H,29,31)/t14-/m1/s1.
What are the key properties of 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?
1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol has a molecular weight of 459.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 170112128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).