6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one

C23H24F3N5O2 — CID 170700202

IUPAC6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
SMILESCC(=O)N1CCC(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nnc(C)c3cc2=O)C1
InChIInChI=1S/C23H24F3N5O2/c1-12(16-5-4-6-17(21(16)24)22(25)26)27-23-19-11-31(15-7-8-30(10-15)14(3)32)20(33)9-18(19)13(2)28-29-23/h4-6,9,11-12,15,22H,7-8,10H2,1-3H3,(H,27,29)/t12-,15?/m1/s1
InChIKeySQTUPJOBOMTBCS-KEKZHRQWSA-N
MW459.47 g/mol
LogP4.14
Rot. Bonds5

About 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one

6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one (PubChem CID 170700202) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
PubChem CID170700202
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
SMILESCC(=O)N1CCC(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nnc(C)c3cc2=O)C1
InChIInChI=1S/C23H24F3N5O2/c1-12(16-5-4-6-17(21(16)24)22(25)26)27-23-19-11-31(15-7-8-30(10-15)14(3)32)20(33)9-18(19)13(2)28-29-23/h4-6,9,11-12,15,22H,7-8,10H2,1-3H3,(H,27,29)/t12-,15?/m1/s1
InChIKeySQTUPJOBOMTBCS-KEKZHRQWSA-N
XLogP4.14
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187
6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methoxypyrido[3,4-d]pyridazin-7-one
CID 170700139
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
CID 162680257
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
3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 162680250
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223742
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
4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one
CID 168985343
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one?
The IUPAC name of 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one (CID 170700202) is 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one is CC(=O)N1CCC(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nnc(C)c3cc2=O)C1.
What is the InChIKey of 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one?
The InChIKey is SQTUPJOBOMTBCS-KEKZHRQWSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-12(16-5-4-6-17(21(16)24)22(25)26)27-23-19-11-31(15-7-8-30(10-15)14(3)32)20(33)9-18(19)13(2)28-29-23/h4-6,9,11-12,15,22H,7-8,10H2,1-3H3,(H,27,29)/t12-,15?/m1/s1.
What are the key properties of 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one?
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one has a molecular weight of 459.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one is sourced from PubChem (CID 170700202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).