(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C19H17BrF3N5 — CID 146267014

IUPAC(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1Cc2cc(-c3ncn[nH]3)ccc2[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F
InChIInChI=1S/C19H17BrF3N5/c1-11-6-13-7-12(18-25-10-26-27-18)2-4-15(13)17(28(11)9-19(21,22)23)16-5-3-14(20)8-24-16/h2-5,7-8,10-11,17H,6,9H2,1H3,(H,25,26,27)/t11-,17+/m1/s1
InChIKeyDEQPTGHHZLHSSL-DIFFPNOSSA-N
MW452.28 g/mol
LogP4.53
Rot. Bonds3

About (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 146267014) has the molecular formula C19H17BrF3N5 and a molecular weight of 452.28 g/mol. Its IUPAC name is (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID146267014
Molecular FormulaC19H17BrF3N5
Molecular Weight452.28 g/mol
Exact Mass451.06
IUPAC Name(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1Cc2cc(-c3ncn[nH]3)ccc2[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F
InChIInChI=1S/C19H17BrF3N5/c1-11-6-13-7-12(18-25-10-26-27-18)2-4-15(13)17(28(11)9-19(21,22)23)16-5-3-14(20)8-24-16/h2-5,7-8,10-11,17H,6,9H2,1H3,(H,25,26,27)/t11-,17+/m1/s1
InChIKeyDEQPTGHHZLHSSL-DIFFPNOSSA-N
XLogP4.53
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[5-[2-[4-Methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 176556143
2-[4-Benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine
CID 176556163
2-[5-[2-[4-Methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 177658537
2-[5-[2-[4-Methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 177660662
2-[5-[2-[4-Methyl-3-(trifluoromethyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 177660913
2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-3-methyl-pyridine
CID 15957253
1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]isoquinoline
CID 15957275
3-Bromo-2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-pyridine
CID 15957293
2-[5-(1-naphthyl)-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 15957306
2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-5-trifluoromethyl-pyridine
CID 15957314
2-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 15957326
2-[5-(4-Bromo-2-fluoro-phenyl)-1H-[1,2,4]triazol-3-yl]-5-trifluoromethyl-pyridine
CID 15957328

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 146267014) is (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is C[C@@H]1Cc2cc(-c3ncn[nH]3)ccc2[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DEQPTGHHZLHSSL-DIFFPNOSSA-N. The full InChI is InChI=1S/C19H17BrF3N5/c1-11-6-13-7-12(18-25-10-26-27-18)2-4-15(13)17(28(11)9-19(21,22)23)16-5-3-14(20)8-24-16/h2-5,7-8,10-11,17H,6,9H2,1H3,(H,25,26,27)/t11-,17+/m1/s1.
What are the key properties of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 452.28 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-6-(1H-1,2,4-triazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 146267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).