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

C36H31Cl2F3N8O3 — CID 177215224

IUPAC5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N1CCC3(CNC(=O)N3)C1)CC2
InChIInChI=1S/C36H31Cl2F3N8O3/c1-48-33(50)28-19(15-43-48)14-26(36(39,40)41)46-31(28)44-23-8-4-6-21(30(23)38)20-5-3-7-22(29(20)37)24-13-18-9-10-25(27(18)32(45-24)52-2)49-12-11-35(17-49)16-42-34(51)47-35/h3-8,13-15,25H,9-12,16-17H2,1-2H3,(H,44,46)(H2,42,47,51)
InChIKeyCGRSGWZYMBVHCP-UHFFFAOYSA-N
MW751.60 g/mol
LogP6.88
Rot. Bonds6

About 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

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 (PubChem CID 177215224) has the molecular formula C36H31Cl2F3N8O3 and a molecular weight of 751.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177215224
Molecular FormulaC36H31Cl2F3N8O3
Molecular Weight751.60 g/mol
Exact Mass750.18
IUPAC Name5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N1CCC3(CNC(=O)N3)C1)CC2
InChIInChI=1S/C36H31Cl2F3N8O3/c1-48-33(50)28-19(15-43-48)14-26(36(39,40)41)46-31(28)44-23-8-4-6-21(30(23)38)20-5-3-7-22(29(20)37)24-13-18-9-10-25(27(18)32(45-24)52-2)49-12-11-35(17-49)16-42-34(51)47-35/h3-8,13-15,25H,9-12,16-17H2,1-2H3,(H,44,46)(H2,42,47,51)
InChIKeyCGRSGWZYMBVHCP-UHFFFAOYSA-N
XLogP6.88
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.60
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216712
5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177215242
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]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215984
5-[2-chloro-3-[2-chloro-3-[(7S)-7-[(5R)-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-methylpyrido[3,4-d]pyridazin-4-one
CID 177215004
5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177216383
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]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177216629
5-[2-chloro-3-[2-chloro-3-[7-[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]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177215299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N1CCC3(CNC(=O)N3)C1)CC2.
What is the InChIKey of 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?
The InChIKey is CGRSGWZYMBVHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2F3N8O3/c1-48-33(50)28-19(15-43-48)14-26(36(39,40)41)46-31(28)44-23-8-4-6-21(30(23)38)20-5-3-7-22(29(20)37)24-13-18-9-10-25(27(18)32(45-24)52-2)49-12-11-35(17-49)16-42-34(51)47-35/h3-8,13-15,25H,9-12,16-17H2,1-2H3,(H,44,46)(H2,42,47,51).
What are the key properties of 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?
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 has a molecular weight of 751.60 g/mol, XLogP of 6.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177215224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).