3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one

C24H25F3N6O2 — CID 170114325

IUPAC3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN4C(=O)CC[C@@H]4C3)c(=O)[nH]c12
InChIInChI=1S/C24H25F3N6O2/c1-12(15-4-3-5-16(20(15)25)22(26)27)28-23-17-10-18(24(35)29-21(17)13(2)30-31-23)32-8-9-33-14(11-32)6-7-19(33)34/h3-5,10,12,14,22H,6-9,11H2,1-2H3,(H,28,31)(H,29,35)/t12-,14-/m1/s1
InChIKeyJWIBRTMRWMEWPA-TZMCWYRMSA-N
MW486.50 g/mol
LogP3.69
Rot. Bonds5

About 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one

3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one (PubChem CID 170114325) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
PubChem CID170114325
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN4C(=O)CC[C@@H]4C3)c(=O)[nH]c12
InChIInChI=1S/C24H25F3N6O2/c1-12(15-4-3-5-16(20(15)25)22(26)27)28-23-17-10-18(24(35)29-21(17)13(2)30-31-23)32-8-9-33-14(11-32)6-7-19(33)34/h3-5,10,12,14,22H,6-9,11H2,1-2H3,(H,28,31)(H,29,35)/t12-,14-/m1/s1
InChIKeyJWIBRTMRWMEWPA-TZMCWYRMSA-N
XLogP3.69
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one with MolForge

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Related Compounds

5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114231
5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170113991
(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
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
CID 170114735
(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
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
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113736
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
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5-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114397
5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114174
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
CID 167311035
1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187

Frequently Asked Questions

What is the IUPAC name of 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one (CID 170114325) is 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN4C(=O)CC[C@@H]4C3)c(=O)[nH]c12.
What is the InChIKey of 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
The InChIKey is JWIBRTMRWMEWPA-TZMCWYRMSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-12(15-4-3-5-16(20(15)25)22(26)27)28-23-17-10-18(24(35)29-21(17)13(2)30-31-23)32-8-9-33-14(11-32)6-7-19(33)34/h3-5,10,12,14,22H,6-9,11H2,1-2H3,(H,28,31)(H,29,35)/t12-,14-/m1/s1.
What are the key properties of 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one has a molecular weight of 486.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 170114325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).