1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine

C17H15ClF6N4O — CID 171805442

IUPAC1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)c1nc(OCC(F)(F)F)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H15ClF6N4O/c1-27(2)6-9-3-4-11-10(5-9)12-13(28(11)7-16(19,20)21)14(18)26-15(25-12)29-8-17(22,23)24/h3-5H,6-8H2,1-2H3
InChIKeyAPDDASKTUJDMPI-UHFFFAOYSA-N
MW440.78 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine

1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine (PubChem CID 171805442) has the molecular formula C17H15ClF6N4O and a molecular weight of 440.78 g/mol. Its IUPAC name is 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
PubChem CID171805442
Molecular FormulaC17H15ClF6N4O
Molecular Weight440.78 g/mol
Exact Mass440.08
IUPAC Name1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)c1nc(OCC(F)(F)F)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H15ClF6N4O/c1-27(2)6-9-3-4-11-10(5-9)12-13(28(11)7-16(19,20)21)14(18)26-15(25-12)29-8-17(22,23)24/h3-5H,6-8H2,1-2H3
InChIKeyAPDDASKTUJDMPI-UHFFFAOYSA-N
XLogP4.80
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.78
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine (CID 171805442) is 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc2c(c1)c1nc(OCC(F)(F)F)nc(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
The InChIKey is APDDASKTUJDMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF6N4O/c1-27(2)6-9-3-4-11-10(5-9)12-13(28(11)7-16(19,20)21)14(18)26-15(25-12)29-8-17(22,23)24/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine has a molecular weight of 440.78 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 171805442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).