4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide

C20H15ClF3N5O — CID 171805333

IUPAC4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
SMILESCN(Cc1ccccn1)C(=O)c1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H15ClF3N5O/c1-28(9-13-4-2-3-7-25-13)19(30)12-5-6-15-14(8-12)16-17(18(21)27-11-26-16)29(15)10-20(22,23)24/h2-8,11H,9-10H2,1H3
InChIKeyGTKBWICNSATGSR-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.47
Rot. Bonds4

About 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide

4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide (PubChem CID 171805333) has the molecular formula C20H15ClF3N5O and a molecular weight of 433.82 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
PubChem CID171805333
Molecular FormulaC20H15ClF3N5O
Molecular Weight433.82 g/mol
Exact Mass433.09
IUPAC Name4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
SMILESCN(Cc1ccccn1)C(=O)c1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H15ClF3N5O/c1-28(9-13-4-2-3-7-25-13)19(30)12-5-6-15-14(8-12)16-17(18(21)27-11-26-16)29(15)10-20(22,23)24/h2-8,11H,9-10H2,1H3
InChIKeyGTKBWICNSATGSR-UHFFFAOYSA-N
XLogP4.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine
CID 171805337
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
4-fluoro-N,3-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 63212311
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
CID 171805490
N-methyl-N-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 43582173
4-amino-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43564701
3-hydroxy-4-iodo-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 104627774
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 49024423
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 60550448
4-chloro-2-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 86824171
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
CID 171805319
4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
CID 177179888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide?
The IUPAC name of 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide (CID 171805333) is 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide?
The canonical SMILES for 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide is CN(Cc1ccccn1)C(=O)c1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide?
The InChIKey is GTKBWICNSATGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O/c1-28(9-13-4-2-3-7-25-13)19(30)12-5-6-15-14(8-12)16-17(18(21)27-11-26-16)29(15)10-20(22,23)24/h2-8,11H,9-10H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide?
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide has a molecular weight of 433.82 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide is sourced from PubChem (CID 171805333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).