7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C25H22ClF2N3O3 — CID 162682361

IUPAC7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC(C)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H22ClF2N3O3/c1-25(27,28)34-23-9-6-17(26)11-20(23)15-5-8-19-21(10-15)31-30-14-22(19)29-13-16-4-7-18(32-2)12-24(16)33-3/h4-12,14H,13H2,1-3H3,(H,29,31)
InChIKeyWWLXFPVVESSGRS-UHFFFAOYSA-N
MW485.92 g/mol
LogP6.57
Rot. Bonds8

About 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 162682361) has the molecular formula C25H22ClF2N3O3 and a molecular weight of 485.92 g/mol. Its IUPAC name is 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID162682361
Molecular FormulaC25H22ClF2N3O3
Molecular Weight485.92 g/mol
Exact Mass485.13
IUPAC Name7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC(C)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H22ClF2N3O3/c1-25(27,28)34-23-9-6-17(26)11-20(23)15-5-8-19-21(10-15)31-30-14-22(19)29-13-16-4-7-18(32-2)12-24(16)33-3/h4-12,14H,13H2,1-3H3,(H,29,31)
InChIKeyWWLXFPVVESSGRS-UHFFFAOYSA-N
XLogP6.57
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 162682361) is 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC(C)(F)F)ccc23)c(OC)c1.
What is the InChIKey of 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is WWLXFPVVESSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O3/c1-25(27,28)34-23-9-6-17(26)11-20(23)15-5-8-19-21(10-15)31-30-14-22(19)29-13-16-4-7-18(32-2)12-24(16)33-3/h4-12,14H,13H2,1-3H3,(H,29,31).
What are the key properties of 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 485.92 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(1,1-difluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 162682361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).