2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C20H20ClF6N5O — CID 171805113

IUPAC2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(C)Cc1ccc2c(c1)c1nc(CC(=O)N(C)CC(F)(F)F)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H20ClF6N5O/c1-30(2)8-11-4-5-13-12(6-11)16-17(32(13)10-20(25,26)27)18(21)29-14(28-16)7-15(33)31(3)9-19(22,23)24/h4-6H,7-10H2,1-3H3
InChIKeyGCQCEYITGQBYGU-UHFFFAOYSA-N
MW495.86 g/mol
LogP4.43
Rot. Bonds6

About 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 171805113) has the molecular formula C20H20ClF6N5O and a molecular weight of 495.86 g/mol. Its IUPAC name is 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID171805113
Molecular FormulaC20H20ClF6N5O
Molecular Weight495.86 g/mol
Exact Mass495.13
IUPAC Name2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(C)Cc1ccc2c(c1)c1nc(CC(=O)N(C)CC(F)(F)F)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H20ClF6N5O/c1-30(2)8-11-4-5-13-12(6-11)16-17(32(13)10-20(25,26)27)18(21)29-14(28-16)7-15(33)31(3)9-19(22,23)24/h4-6H,7-10H2,1-3H3
InChIKeyGCQCEYITGQBYGU-UHFFFAOYSA-N
XLogP4.43
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N,N-dimethylacetamide
CID 171805391
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
CID 171805170
N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
CID 171805210
1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
CID 171805253
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
4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
CID 177179888
tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate
CID 171805470
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-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
CID 171805333
2-(4-aminophenyl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60892498
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
CID 171805319
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 171805113) is 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CN(C)Cc1ccc2c(c1)c1nc(CC(=O)N(C)CC(F)(F)F)nc(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GCQCEYITGQBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6N5O/c1-30(2)8-11-4-5-13-12(6-11)16-17(32(13)10-20(25,26)27)18(21)29-14(28-16)7-15(33)31(3)9-19(22,23)24/h4-6H,7-10H2,1-3H3.
What are the key properties of 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 495.86 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 171805113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).