N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine

C21H19ClF3N5 — CID 171805423

IUPACN-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
SMILESCN(CCc1cccnc1)Cc1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C21H19ClF3N5/c1-29(8-6-14-3-2-7-26-10-14)11-15-4-5-17-16(9-15)18-19(20(22)28-13-27-18)30(17)12-21(23,24)25/h2-5,7,9-10,13H,6,8,11-12H2,1H3
InChIKeyXFIOQRXZCBOMGK-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.87
Rot. Bonds6

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

N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine (PubChem CID 171805423) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
PubChem CID171805423
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC NameN-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
SMILESCN(CCc1cccnc1)Cc1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C21H19ClF3N5/c1-29(8-6-14-3-2-7-26-10-14)11-15-4-5-17-16(9-15)18-19(20(22)28-13-27-18)30(17)12-21(23,24)25/h2-5,7,9-10,13H,6,8,11-12H2,1H3
InChIKeyXFIOQRXZCBOMGK-UHFFFAOYSA-N
XLogP4.87
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
CID 171805490
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
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 171910025
N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
CID 171805210
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-methyl-2-pyridin-3-yl-N-(quinoxalin-2-ylmethyl)ethanamine
CID 171914771
8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole
CID 171805223
N'-methyl-N'-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62559877
N-methyl-2-pyridin-2-yl-N-(pyridin-3-ylmethyl)ethanamine
CID 2055754
2-(ethylamino)-N-methyl-N-(2-pyridin-3-ylethyl)acetamide
CID 115158126
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-2-pyridin-3-ylethanamine
CID 75421045
N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154884560

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine?
The IUPAC name of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine (CID 171805423) is N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine.
What is the SMILES notation for N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine?
The canonical SMILES for N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine is CN(CCc1cccnc1)Cc1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F.
What is the InChIKey of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine?
The InChIKey is XFIOQRXZCBOMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5/c1-29(8-6-14-3-2-7-26-10-14)11-15-4-5-17-16(9-15)18-19(20(22)28-13-27-18)30(17)12-21(23,24)25/h2-5,7,9-10,13H,6,8,11-12H2,1H3.
What are the key properties of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine?
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine has a molecular weight of 433.87 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine is sourced from PubChem (CID 171805423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).