2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide

C20H21ClF3N5O2 — CID 171805170

IUPAC2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
SMILESCN(C)Cc1ccc2c(c1)c1nc(CC(=O)NC3COC3)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H21ClF3N5O2/c1-28(2)7-11-3-4-14-13(5-11)17-18(29(14)10-20(22,23)24)19(21)27-15(26-17)6-16(30)25-12-8-31-9-12/h3-5,12H,6-10H2,1-2H3,(H,25,30)
InChIKeyLLMCPGSIOOIUAB-UHFFFAOYSA-N
MW455.87 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide

2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide (PubChem CID 171805170) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 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-(oxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
PubChem CID171805170
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
SMILESCN(C)Cc1ccc2c(c1)c1nc(CC(=O)NC3COC3)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H21ClF3N5O2/c1-28(2)7-11-3-4-14-13(5-11)17-18(29(14)10-20(22,23)24)19(21)27-15(26-17)6-16(30)25-12-8-31-9-12/h3-5,12H,6-10H2,1-2H3,(H,25,30)
InChIKeyLLMCPGSIOOIUAB-UHFFFAOYSA-N
XLogP2.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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]-1-methylpiperidin-4-amine
CID 171805319
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate
CID 177179893
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
CID 171805490
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
CID 171805333
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321
7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 171805451

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-(oxetan-3-yl)acetamide?
The IUPAC name of 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) is 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)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-(oxetan-3-yl)acetamide?
The canonical SMILES for 2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide is CN(C)Cc1ccc2c(c1)c1nc(CC(=O)NC3COC3)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-(oxetan-3-yl)acetamide?
The InChIKey is LLMCPGSIOOIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-28(2)7-11-3-4-14-13(5-11)17-18(29(14)10-20(22,23)24)19(21)27-15(26-17)6-16(30)25-12-8-31-9-12/h3-5,12H,6-10H2,1-2H3,(H,25,30).
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-(oxetan-3-yl)acetamide?
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide has a molecular weight of 455.87 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(oxetan-3-yl)acetamide is sourced from PubChem (CID 171805170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).