7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C32H29ClF3N5O3 — CID 168987029

IUPAC7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4-c4cc(C(F)(F)F)n(C5CCCCO5)n4)ccc23)c(OC)c1
InChIInChI=1S/C32H29ClF3N5O3/c1-42-22-9-6-20(29(15-22)43-2)17-37-28-18-38-39-26-13-19(7-10-24(26)28)25-14-21(33)8-11-23(25)27-16-30(32(34,35)36)41(40-27)31-5-3-4-12-44-31/h6-11,13-16,18,31H,3-5,12,17H2,1-2H3,(H,37,39)
InChIKeyPLFMVYMZMHXPGA-UHFFFAOYSA-N
MW624.06 g/mol
LogP8.16
Rot. Bonds8

About 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 168987029) has the molecular formula C32H29ClF3N5O3 and a molecular weight of 624.06 g/mol. Its IUPAC name is 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID168987029
Molecular FormulaC32H29ClF3N5O3
Molecular Weight624.06 g/mol
Exact Mass623.19
IUPAC Name7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4-c4cc(C(F)(F)F)n(C5CCCCO5)n4)ccc23)c(OC)c1
InChIInChI=1S/C32H29ClF3N5O3/c1-42-22-9-6-20(29(15-22)43-2)17-37-28-18-38-39-26-13-19(7-10-24(26)28)25-14-21(33)8-11-23(25)27-16-30(32(34,35)36)41(40-27)31-5-3-4-12-44-31/h6-11,13-16,18,31H,3-5,12,17H2,1-2H3,(H,37,39)
InChIKeyPLFMVYMZMHXPGA-UHFFFAOYSA-N
XLogP8.16
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one
CID 162682292
methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate
CID 168987384
7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 170145412
6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682385
6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682648
2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 172732756
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682333
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(2,4-dimethoxyphenyl)methyl]-5-(oxolan-3-yl)pyridazin-3-amine
CID 90287937
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042261
[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-dimethylstannane
CID 162308113

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 168987029) is 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4-c4cc(C(F)(F)F)n(C5CCCCO5)n4)ccc23)c(OC)c1.
What is the InChIKey of 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is PLFMVYMZMHXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O3/c1-42-22-9-6-20(29(15-22)43-2)17-37-28-18-38-39-26-13-19(7-10-24(26)28)25-14-21(33)8-11-23(25)27-16-30(32(34,35)36)41(40-27)31-5-3-4-12-44-31/h6-11,13-16,18,31H,3-5,12,17H2,1-2H3,(H,37,39).
What are the key properties of 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 624.06 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 168987029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).