6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H20F3N5O2 — CID 170158735

IUPAC6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N4CCc5ccccc54)n3)ccc2C1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)18-12-27-21(29-20(18)31-10-8-14-3-1-2-4-19(14)31)28-17-6-5-16-13-30(22(32)33)9-7-15(16)11-17/h1-6,11-12H,7-10,13H2,(H,32,33)(H,27,28,29)
InChIKeyAGLOQWSTBYXXBY-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.97
Rot. Bonds3

About 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 170158735) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID170158735
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N4CCc5ccccc54)n3)ccc2C1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)18-12-27-21(29-20(18)31-10-8-14-3-1-2-4-19(14)31)28-17-6-5-16-13-30(22(32)33)9-7-15(16)11-17/h1-6,11-12H,7-10,13H2,(H,32,33)(H,27,28,29)
InChIKeyAGLOQWSTBYXXBY-UHFFFAOYSA-N
XLogP4.97
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 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

N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462268
(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 169102758
3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 169102809
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175753997
6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447420
tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 156831470
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146222649
3-hydroxy-3-methyl-1-[6-[[4-(piperidin-4-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102747
N-[4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902218
5-amino-6-(2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 81440035
3-hydroxy-3-methyl-1-[6-[[4-[[(3R)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102763

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 170158735) is 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N4CCc5ccccc54)n3)ccc2C1.
What is the InChIKey of 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is AGLOQWSTBYXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)18-12-27-21(29-20(18)31-10-8-14-3-1-2-4-19(14)31)28-17-6-5-16-13-30(22(32)33)9-7-15(16)11-17/h1-6,11-12H,7-10,13H2,(H,32,33)(H,27,28,29).
What are the key properties of 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 170158735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).