5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

C35H31Cl2F3N6O4 — CID 177216665

IUPAC5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CC(O[C@H]1COCC[C@@H]1N)C2
InChIInChI=1S/C35H31Cl2F3N6O4/c1-46-34(47)29-18(15-42-46)13-28(35(38,39)40)45-32(29)43-25-8-4-6-21(31(25)37)20-5-3-7-22(30(20)36)26-12-17-11-19(14-23(17)33(44-26)48-2)50-27-16-49-10-9-24(27)41/h3-8,12-13,15,19,24,27H,9-11,14,16,41H2,1-2H3,(H,43,45)/t19?,24-,27-/m0/s1
InChIKeyDUCNTEXBSDLSHA-GRBDZFJWSA-N
MW727.57 g/mol
LogP6.74
Rot. Bonds7

About 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (PubChem CID 177216665) has the molecular formula C35H31Cl2F3N6O4 and a molecular weight of 727.57 g/mol. Its IUPAC name is 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
PubChem CID177216665
Molecular FormulaC35H31Cl2F3N6O4
Molecular Weight727.57 g/mol
Exact Mass726.17
IUPAC Name5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CC(O[C@H]1COCC[C@@H]1N)C2
InChIInChI=1S/C35H31Cl2F3N6O4/c1-46-34(47)29-18(15-42-46)13-28(35(38,39)40)45-32(29)43-25-8-4-6-21(31(25)37)20-5-3-7-22(30(20)36)26-12-17-11-19(14-23(17)33(44-26)48-2)50-27-16-49-10-9-24(27)41/h3-8,12-13,15,19,24,27H,9-11,14,16,41H2,1-2H3,(H,43,45)/t19?,24-,27-/m0/s1
InChIKeyDUCNTEXBSDLSHA-GRBDZFJWSA-N
XLogP6.74
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.57
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one with MolForge

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Related Compounds

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(4S)-3,4,5,6-tetrahydro-2H-pyran-5-id-4-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one;molybdenum
CID 177216179
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177216106
4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177215333
5-[3-[2-chloro-3-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215021
5-[[3-[2-chloro-3-[2-chloro-3-[[3-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]pentanal
CID 177215484
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215224
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177214974
5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177214865
5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215964
5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215157
5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215896
5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215678

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (CID 177216665) is 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CC(O[C@H]1COCC[C@@H]1N)C2.
What is the InChIKey of 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?
The InChIKey is DUCNTEXBSDLSHA-GRBDZFJWSA-N. The full InChI is InChI=1S/C35H31Cl2F3N6O4/c1-46-34(47)29-18(15-42-46)13-28(35(38,39)40)45-32(29)43-25-8-4-6-21(31(25)37)20-5-3-7-22(30(20)36)26-12-17-11-19(14-23(17)33(44-26)48-2)50-27-16-49-10-9-24(27)41/h3-8,12-13,15,19,24,27H,9-11,14,16,41H2,1-2H3,(H,43,45)/t19?,24-,27-/m0/s1.
What are the key properties of 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?
5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one has a molecular weight of 727.57 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[6-[(3R,4S)-4-aminooxan-3-yl]oxy-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chloroanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177216665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).