3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine

C25H22Cl2F3N5 — CID 58179706

IUPAC3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nn(CC(F)(F)F)cc3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C25H22Cl2F3N5/c1-34(2)12-15-6-8-16(9-7-15)17-10-19(24(31)32-11-17)23-20(13-35(33-23)14-25(28,29)30)18-4-3-5-21(26)22(18)27/h3-11,13H,12,14H2,1-2H3,(H2,31,32)
InChIKeyKECNEFORTFTDGJ-UHFFFAOYSA-N
MW520.39 g/mol
LogP6.79
Rot. Bonds6

About 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine

3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (PubChem CID 58179706) has the molecular formula C25H22Cl2F3N5 and a molecular weight of 520.39 g/mol. Its IUPAC name is 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
PubChem CID58179706
Molecular FormulaC25H22Cl2F3N5
Molecular Weight520.39 g/mol
Exact Mass519.12
IUPAC Name3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nn(CC(F)(F)F)cc3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C25H22Cl2F3N5/c1-34(2)12-15-6-8-16(9-7-15)17-10-19(24(31)32-11-17)23-20(13-35(33-23)14-25(28,29)30)18-4-3-5-21(26)22(18)27/h3-11,13H,12,14H2,1-2H3,(H2,31,32)
InChIKeyKECNEFORTFTDGJ-UHFFFAOYSA-N
XLogP6.79
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (CID 58179706) is 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is CN(C)Cc1ccc(-c2cnc(N)c(-c3nn(CC(F)(F)F)cc3-c3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The InChIKey is KECNEFORTFTDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5/c1-34(2)12-15-6-8-16(9-7-15)17-10-19(24(31)32-11-17)23-20(13-35(33-23)14-25(28,29)30)18-4-3-5-21(26)22(18)27/h3-11,13H,12,14H2,1-2H3,(H2,31,32).
What are the key properties of 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine has a molecular weight of 520.39 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 58179706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).