N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

C25H31F2N5O2 — CID 170112361

IUPACN-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nnc(C)c3ncc(N4CCC[C@H](OC)C4)cc23)c1
InChIInChI=1S/C25H31F2N5O2/c1-16(18-7-5-8-19(11-18)25(26,27)15-33-3)29-24-22-12-20(13-28-23(22)17(2)30-31-24)32-10-6-9-21(14-32)34-4/h5,7-8,11-13,16,21H,6,9-10,14-15H2,1-4H3,(H,29,31)/t16-,21+/m1/s1
InChIKeyAQZHOVYJECQWKA-IERDGZPVSA-N
MW471.55 g/mol
LogP4.86
Rot. Bonds8

About N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170112361) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
PubChem CID170112361
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nnc(C)c3ncc(N4CCC[C@H](OC)C4)cc23)c1
InChIInChI=1S/C25H31F2N5O2/c1-16(18-7-5-8-19(11-18)25(26,27)15-33-3)29-24-22-12-20(13-28-23(22)17(2)30-31-24)32-10-6-9-21(14-32)34-4/h5,7-8,11-13,16,21H,6,9-10,14-15H2,1-4H3,(H,29,31)/t16-,21+/m1/s1
InChIKeyAQZHOVYJECQWKA-IERDGZPVSA-N
XLogP4.86
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112364
(3S)-1-[5-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170111981
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-3-(4-methoxypiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112257
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665
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-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170110939
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
N,N-dimethyl-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]azetidine-3-carboxamide
CID 170112647
8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112966
[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
8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112911
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (CID 170112361) is N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is COCC(F)(F)c1cccc([C@@H](C)Nc2nnc(C)c3ncc(N4CCC[C@H](OC)C4)cc23)c1.
What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The InChIKey is AQZHOVYJECQWKA-IERDGZPVSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-16(18-7-5-8-19(11-18)25(26,27)15-33-3)29-24-22-12-20(13-28-23(22)17(2)30-31-24)32-10-6-9-21(14-32)34-4/h5,7-8,11-13,16,21H,6,9-10,14-15H2,1-4H3,(H,29,31)/t16-,21+/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 471.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170112361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).