7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C27H24ClF2N3O3 — CID 162682174

IUPAC7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC4CC(F)(F)C4)ccc23)c(OC)c1
InChIInChI=1S/C27H24ClF2N3O3/c1-34-19-6-3-17(26(11-19)35-2)14-31-24-15-32-33-23-9-16(4-7-21(23)24)22-10-18(28)5-8-25(22)36-20-12-27(29,30)13-20/h3-11,15,20H,12-14H2,1-2H3,(H,31,33)
InChIKeyBBQMITALONGRQX-UHFFFAOYSA-N
MW511.96 g/mol
LogP6.76
Rot. Bonds8

About 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 162682174) has the molecular formula C27H24ClF2N3O3 and a molecular weight of 511.96 g/mol. Its IUPAC name is 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID162682174
Molecular FormulaC27H24ClF2N3O3
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Name7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC4CC(F)(F)C4)ccc23)c(OC)c1
InChIInChI=1S/C27H24ClF2N3O3/c1-34-19-6-3-17(26(11-19)35-2)14-31-24-15-32-33-23-9-16(4-7-21(23)24)22-10-18(28)5-8-25(22)36-20-12-27(29,30)13-20/h3-11,15,20H,12-14H2,1-2H3,(H,31,33)
InChIKeyBBQMITALONGRQX-UHFFFAOYSA-N
XLogP6.76
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 56.76
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-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 162682174) is 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC4CC(F)(F)C4)ccc23)c(OC)c1.
What is the InChIKey of 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is BBQMITALONGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O3/c1-34-19-6-3-17(26(11-19)35-2)14-31-24-15-32-33-23-9-16(4-7-21(23)24)22-10-18(28)5-8-25(22)36-20-12-27(29,30)13-20/h3-11,15,20H,12-14H2,1-2H3,(H,31,33).
What are the key properties of 7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[5-chloro-2-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 511.96 g/mol, XLogP of 6.76, 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-(3,3-difluorocyclobutyl)oxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 162682174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).