N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

C24H24F3N5O — CID 155462268

IUPACN-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc(C(F)(F)F)c(N3CCc4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C24H24F3N5O/c1-31-9-7-16-12-21(33-2)19(11-17(16)14-31)29-23-28-13-18(24(25,26)27)22(30-23)32-10-8-15-5-3-4-6-20(15)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,29,30)
InChIKeyQJXTTYNHCLCFIR-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.93
Rot. Bonds4

About N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 155462268) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID155462268
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC NameN-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc(C(F)(F)F)c(N3CCc4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C24H24F3N5O/c1-31-9-7-16-12-21(33-2)19(11-17(16)14-31)29-23-28-13-18(24(25,26)27)22(30-23)32-10-8-15-5-3-4-6-20(15)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,29,30)
InChIKeyQJXTTYNHCLCFIR-UHFFFAOYSA-N
XLogP4.93
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 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) is N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(N3CCc4ccccc43)n1)CN(C)CC2.
What is the InChIKey of N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is QJXTTYNHCLCFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-31-9-7-16-12-21(33-2)19(11-17(16)14-31)29-23-28-13-18(24(25,26)27)22(30-23)32-10-8-15-5-3-4-6-20(15)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,29,30).
What are the key properties of N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 455.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 155462268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).