6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C20H20ClF3N6O — CID 165405965

IUPAC6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCNCCN1CCOc2c(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc3ncnc1c23
InChIInChI=1S/C20H20ClF3N6O/c1-10-7-13(25)29-17(15(10)20(22,23)24)11-8-12-14-18(16(11)21)31-6-5-30(4-3-26-2)19(14)28-9-27-12/h7-9,26H,3-6H2,1-2H3,(H2,25,29)
InChIKeyAENJPEGYYUVRIX-UHFFFAOYSA-N
MW452.87 g/mol
LogP3.67
Rot. Bonds4

About 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405965) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165405965
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCNCCN1CCOc2c(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc3ncnc1c23
InChIInChI=1S/C20H20ClF3N6O/c1-10-7-13(25)29-17(15(10)20(22,23)24)11-8-12-14-18(16(11)21)31-6-5-30(4-3-26-2)19(14)28-9-27-12/h7-9,26H,3-6H2,1-2H3,(H2,25,29)
InChIKeyAENJPEGYYUVRIX-UHFFFAOYSA-N
XLogP3.67
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405965) is 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is CNCCN1CCOc2c(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc3ncnc1c23.
What is the InChIKey of 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is AENJPEGYYUVRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-10-7-13(25)29-17(15(10)20(22,23)24)11-8-12-14-18(16(11)21)31-6-5-30(4-3-26-2)19(14)28-9-27-12/h7-9,26H,3-6H2,1-2H3,(H2,25,29).
What are the key properties of 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 452.87 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-chloro-13-[2-(methylamino)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).