1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one

C22H11ClF4N4OS — CID 177048267

IUPAC1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one
SMILESCc1cnc2c(=O)c(-c3cc4cc(C(F)(F)F)ncc4s3)nn(-c3ccc(Cl)cc3F)c2c1
InChIInChI=1S/C22H11ClF4N4OS/c1-10-4-15-19(29-8-10)21(32)20(30-31(15)14-3-2-12(23)7-13(14)24)16-5-11-6-18(22(25,26)27)28-9-17(11)33-16/h2-9H,1H3
InChIKeyDVQVAUHGXKGXOJ-UHFFFAOYSA-N
MW490.87 g/mol
LogP6.18
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one

1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one (PubChem CID 177048267) has the molecular formula C22H11ClF4N4OS and a molecular weight of 490.87 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one
PubChem CID177048267
Molecular FormulaC22H11ClF4N4OS
Molecular Weight490.87 g/mol
Exact Mass490.03
IUPAC Name1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one
SMILESCc1cnc2c(=O)c(-c3cc4cc(C(F)(F)F)ncc4s3)nn(-c3ccc(Cl)cc3F)c2c1
InChIInChI=1S/C22H11ClF4N4OS/c1-10-4-15-19(29-8-10)21(32)20(30-31(15)14-3-2-12(23)7-13(14)24)16-5-11-6-18(22(25,26)27)28-9-17(11)33-16/h2-9H,1H3
InChIKeyDVQVAUHGXKGXOJ-UHFFFAOYSA-N
XLogP6.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one (CID 177048267) is 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one is Cc1cnc2c(=O)c(-c3cc4cc(C(F)(F)F)ncc4s3)nn(-c3ccc(Cl)cc3F)c2c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one?
The InChIKey is DVQVAUHGXKGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF4N4OS/c1-10-4-15-19(29-8-10)21(32)20(30-31(15)14-3-2-12(23)7-13(14)24)16-5-11-6-18(22(25,26)27)28-9-17(11)33-16/h2-9H,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one?
1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one has a molecular weight of 490.87 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one is sourced from PubChem (CID 177048267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).