1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one

C19H16ClF3N4O — CID 170700187

IUPAC1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
SMILESC[C@@H](Nc1nnc(Cl)c2cc(=O)n(C3CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C19H16ClF3N4O/c1-9(11-3-2-4-12(16(11)21)18(22)23)24-19-14-8-27(10-5-6-10)15(28)7-13(14)17(20)25-26-19/h2-4,7-10,18H,5-6H2,1H3,(H,24,26)/t9-/m1/s1
InChIKeyOFMRGLMVSRWLHI-SECBINFHSA-N
MW408.81 g/mol
LogP5.03
Rot. Bonds5

About 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one

1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one (PubChem CID 170700187) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
PubChem CID170700187
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
SMILESC[C@@H](Nc1nnc(Cl)c2cc(=O)n(C3CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C19H16ClF3N4O/c1-9(11-3-2-4-12(16(11)21)18(22)23)24-19-14-8-27(10-5-6-10)15(28)7-13(14)17(20)25-26-19/h2-4,7-10,18H,5-6H2,1H3,(H,24,26)/t9-/m1/s1
InChIKeyOFMRGLMVSRWLHI-SECBINFHSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methoxypyrido[3,4-d]pyridazin-7-one
CID 170700139
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
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-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(2R)-6,6-difluorospiro[2.5]octan-2-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223741
1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one
CID 172610210
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-[(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
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223856
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
The IUPAC name of 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one (CID 170700187) is 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one.
What is the SMILES notation for 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
The canonical SMILES for 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one is C[C@@H](Nc1nnc(Cl)c2cc(=O)n(C3CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
The InChIKey is OFMRGLMVSRWLHI-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c1-9(11-3-2-4-12(16(11)21)18(22)23)24-19-14-8-27(10-5-6-10)15(28)7-13(14)17(20)25-26-19/h2-4,7-10,18H,5-6H2,1H3,(H,24,26)/t9-/m1/s1.
What are the key properties of 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one has a molecular weight of 408.81 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one is sourced from PubChem (CID 170700187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).