1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one

C21H21ClF2N4O3S — CID 172610210

IUPAC1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one
SMILESCc1c([C@@H](C)Nc2nnc(Cl)c3cc(=O)n(C4(C)CC4)cc23)cccc1S(=O)(=O)C(F)F
InChIInChI=1S/C21H21ClF2N4O3S/c1-11-13(5-4-6-16(11)32(30,31)20(23)24)12(2)25-19-15-10-28(21(3)7-8-21)17(29)9-14(15)18(22)26-27-19/h4-6,9-10,12,20H,7-8H2,1-3H3,(H,25,27)/t12-/m1/s1
InChIKeyKNNFLORJSFIWKC-GFCCVEGCSA-N
MW482.94 g/mol
LogP4.43
Rot. Bonds6

About 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one

1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one (PubChem CID 172610210) has the molecular formula C21H21ClF2N4O3S and a molecular weight of 482.94 g/mol. Its IUPAC name is 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one
PubChem CID172610210
Molecular FormulaC21H21ClF2N4O3S
Molecular Weight482.94 g/mol
Exact Mass482.10
IUPAC Name1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one
SMILESCc1c([C@@H](C)Nc2nnc(Cl)c3cc(=O)n(C4(C)CC4)cc23)cccc1S(=O)(=O)C(F)F
InChIInChI=1S/C21H21ClF2N4O3S/c1-11-13(5-4-6-16(11)32(30,31)20(23)24)12(2)25-19-15-10-28(21(3)7-8-21)17(29)9-14(15)18(22)26-27-19/h4-6,9-10,12,20H,7-8H2,1-3H3,(H,25,27)/t12-/m1/s1
InChIKeyKNNFLORJSFIWKC-GFCCVEGCSA-N
XLogP4.43
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
N-[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]-2-[1-(fluoromethyl)cyclopropyl]-6-methylpyridin-4-amine
CID 175411419
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750804
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751127
2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 155479433
2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223820
2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
CID 166147452
3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
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-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one?
The IUPAC name of 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one (CID 172610210) is 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one.
What is the SMILES notation for 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one?
The canonical SMILES for 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one is Cc1c([C@@H](C)Nc2nnc(Cl)c3cc(=O)n(C4(C)CC4)cc23)cccc1S(=O)(=O)C(F)F.
What is the InChIKey of 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one?
The InChIKey is KNNFLORJSFIWKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3S/c1-11-13(5-4-6-16(11)32(30,31)20(23)24)12(2)25-19-15-10-28(21(3)7-8-21)17(29)9-14(15)18(22)26-27-19/h4-6,9-10,12,20H,7-8H2,1-3H3,(H,25,27)/t12-/m1/s1.
What are the key properties of 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one?
1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one has a molecular weight of 482.94 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[(1R)-1-[3-(difluoromethylsulfonyl)-2-methylphenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[3,4-d]pyridazin-7-one is sourced from PubChem (CID 172610210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).