N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

C22H25F2N5O2 — CID 170111923

IUPACN-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
SMILESCO[C@H]1CN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(F)c4F)c3c2)C[C@H]1OC
InChIInChI=1S/C22H25F2N5O2/c1-12(15-6-5-7-17(23)20(15)24)26-22-16-8-14(9-25-21(16)13(2)27-28-22)29-10-18(30-3)19(11-29)31-4/h5-9,12,18-19H,10-11H2,1-4H3,(H,26,28)/t12-,18-,19+/m1/s1
InChIKeySIMLMDZUZOQAEH-DPMMWBKBSA-N
MW429.47 g/mol
LogP3.63
Rot. Bonds6

About N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170111923) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
PubChem CID170111923
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC NameN-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
SMILESCO[C@H]1CN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(F)c4F)c3c2)C[C@H]1OC
InChIInChI=1S/C22H25F2N5O2/c1-12(15-6-5-7-17(23)20(15)24)26-22-16-8-14(9-25-21(16)13(2)27-28-22)29-10-18(30-3)19(11-29)31-4/h5-9,12,18-19H,10-11H2,1-4H3,(H,26,28)/t12-,18-,19+/m1/s1
InChIKeySIMLMDZUZOQAEH-DPMMWBKBSA-N
XLogP3.63
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
[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-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
1-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111430
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
(8aR)-2-[5-[[(1R)-1-(2-chloro-3-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 170111797
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
1,1-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
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
8-methyl-N-[(1R)-1-(2-methyl-3-pyridinyl)ethyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
CID 170110443
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (CID 170111923) is N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is CO[C@H]1CN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(F)c4F)c3c2)C[C@H]1OC.
What is the InChIKey of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The InChIKey is SIMLMDZUZOQAEH-DPMMWBKBSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-12(15-6-5-7-17(23)20(15)24)26-22-16-8-14(9-25-21(16)13(2)27-28-22)29-10-18(30-3)19(11-29)31-4/h5-9,12,18-19H,10-11H2,1-4H3,(H,26,28)/t12-,18-,19+/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 429.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170111923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).