1-N-[(2,4-dimethoxyphenyl)methyl]-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

C31H31F3N8O2 — CID 163390319

IUPAC1-N-[(2,4-dimethoxyphenyl)methyl]-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
SMILESCOc1ccc(CNc2nccc3c(NCc4ncc(N5CCn6c(nnc6C(F)(F)F)C5)cc4C)cccc23)c(OC)c1
InChIInChI=1S/C31H31F3N8O2/c1-19-13-21(41-11-12-42-28(18-41)39-40-30(42)31(32,33)34)16-36-26(19)17-37-25-6-4-5-24-23(25)9-10-35-29(24)38-15-20-7-8-22(43-2)14-27(20)44-3/h4-10,13-14,16,37H,11-12,15,17-18H2,1-3H3,(H,35,38)
InChIKeyXOWZTQMHZDAZRD-UHFFFAOYSA-N
MW604.64 g/mol
LogP5.81
Rot. Bonds9

About 1-N-[(2,4-dimethoxyphenyl)methyl]-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

1-N-[(2,4-dimethoxyphenyl)methyl]-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 (PubChem CID 163390319) has the molecular formula C31H31F3N8O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 1-N-[(2,4-dimethoxyphenyl)methyl]-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.

Molecular Properties

Compound Name1-N-[(2,4-dimethoxyphenyl)methyl]-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
PubChem CID163390319
Molecular FormulaC31H31F3N8O2
Molecular Weight604.64 g/mol
Exact Mass604.25
IUPAC Name1-N-[(2,4-dimethoxyphenyl)methyl]-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
SMILESCOc1ccc(CNc2nccc3c(NCc4ncc(N5CCn6c(nnc6C(F)(F)F)C5)cc4C)cccc23)c(OC)c1
InChIInChI=1S/C31H31F3N8O2/c1-19-13-21(41-11-12-42-28(18-41)39-40-30(42)31(32,33)34)16-36-26(19)17-37-25-6-4-5-24-23(25)9-10-35-29(24)38-15-20-7-8-22(43-2)14-27(20)44-3/h4-10,13-14,16,37H,11-12,15,17-18H2,1-3H3,(H,35,38)
InChIKeyXOWZTQMHZDAZRD-UHFFFAOYSA-N
XLogP5.81
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-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?
The IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-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 163390319) is 1-N-[(2,4-dimethoxyphenyl)methyl]-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.
What is the SMILES notation for 1-N-[(2,4-dimethoxyphenyl)methyl]-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?
The canonical SMILES for 1-N-[(2,4-dimethoxyphenyl)methyl]-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 is COc1ccc(CNc2nccc3c(NCc4ncc(N5CCn6c(nnc6C(F)(F)F)C5)cc4C)cccc23)c(OC)c1.
What is the InChIKey of 1-N-[(2,4-dimethoxyphenyl)methyl]-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?
The InChIKey is XOWZTQMHZDAZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O2/c1-19-13-21(41-11-12-42-28(18-41)39-40-30(42)31(32,33)34)16-36-26(19)17-37-25-6-4-5-24-23(25)9-10-35-29(24)38-15-20-7-8-22(43-2)14-27(20)44-3/h4-10,13-14,16,37H,11-12,15,17-18H2,1-3H3,(H,35,38).
What are the key properties of 1-N-[(2,4-dimethoxyphenyl)methyl]-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?
1-N-[(2,4-dimethoxyphenyl)methyl]-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 has a molecular weight of 604.64 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dimethoxyphenyl)methyl]-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 is sourced from PubChem (CID 163390319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).