5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine

C24H23F3N8 — CID 169100201

IUPAC5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine
SMILESNc1nccc2c(N3CCC[C@H]3c3ccc(N4CCn5c(nnc5C(F)(F)F)C4)nc3)cccc12
InChIInChI=1S/C24H23F3N8/c25-24(26,27)23-32-31-21-14-33(11-12-35(21)23)20-7-6-15(13-30-20)18-5-2-10-34(18)19-4-1-3-17-16(19)8-9-29-22(17)28/h1,3-4,6-9,13,18H,2,5,10-12,14H2,(H2,28,29)/t18-/m0/s1
InChIKeyRVIHDYFOYNJDSF-SFHVURJKSA-N
MW480.50 g/mol
LogP4.18
Rot. Bonds3

About 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine

5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine (PubChem CID 169100201) has the molecular formula C24H23F3N8 and a molecular weight of 480.50 g/mol. Its IUPAC name is 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine
PubChem CID169100201
Molecular FormulaC24H23F3N8
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine
SMILESNc1nccc2c(N3CCC[C@H]3c3ccc(N4CCn5c(nnc5C(F)(F)F)C4)nc3)cccc12
InChIInChI=1S/C24H23F3N8/c25-24(26,27)23-32-31-21-14-33(11-12-35(21)23)20-7-6-15(13-30-20)18-5-2-10-34(18)19-4-1-3-17-16(19)8-9-29-22(17)28/h1,3-4,6-9,13,18H,2,5,10-12,14H2,(H2,28,29)/t18-/m0/s1
InChIKeyRVIHDYFOYNJDSF-SFHVURJKSA-N
XLogP4.18
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine with MolForge

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Related Compounds

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridin-2-amine
CID 104540459
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridin-4-amine
CID 64575961
5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine
CID 163390417
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline
CID 64574998
8-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline
CID 133394249
N-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-amine
CID 80827597
methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen
CID 163390449
[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]methanol
CID 105066894
5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine
CID 171362748
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile
CID 64576388
7-(6-chloropyridazin-4-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 114478313
6-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyridin-3-amine
CID 146380890

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine?
The IUPAC name of 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine (CID 169100201) is 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine.
What is the SMILES notation for 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine?
The canonical SMILES for 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine is Nc1nccc2c(N3CCC[C@H]3c3ccc(N4CCn5c(nnc5C(F)(F)F)C4)nc3)cccc12.
What is the InChIKey of 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine?
The InChIKey is RVIHDYFOYNJDSF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F3N8/c25-24(26,27)23-32-31-21-14-33(11-12-35(21)23)20-7-6-15(13-30-20)18-5-2-10-34(18)19-4-1-3-17-16(19)8-9-29-22(17)28/h1,3-4,6-9,13,18H,2,5,10-12,14H2,(H2,28,29)/t18-/m0/s1.
What are the key properties of 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine?
5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine has a molecular weight of 480.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]pyrrolidin-1-yl]isoquinolin-1-amine is sourced from PubChem (CID 169100201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).