N-[(2,4-dimethoxyphenyl)methyl]-5-[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

C33H33F3N8O2 — CID 163390211

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-[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
SMILESCOc1ccc(CNc2nccc3c(N4CCCC4c4ccc(N5CCn6c(nnc6C(F)(F)F)C5)nc4)cccc23)c(OC)c1
InChIInChI=1S/C33H33F3N8O2/c1-45-23-10-8-22(28(17-23)46-2)19-39-31-25-5-3-6-27(24(25)12-13-37-31)43-14-4-7-26(43)21-9-11-29(38-18-21)42-15-16-44-30(20-42)40-41-32(44)33(34,35)36/h3,5-6,8-13,17-18,26H,4,7,14-16,19-20H2,1-2H3,(H,37,39)
InChIKeyPFUCIXIPLWVFIS-UHFFFAOYSA-N
MW630.68 g/mol
LogP6.23
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-5-[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

N-[(2,4-dimethoxyphenyl)methyl]-5-[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 163390211) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-[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 NameN-[(2,4-dimethoxyphenyl)methyl]-5-[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 CID163390211
Molecular FormulaC33H33F3N8O2
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-[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
SMILESCOc1ccc(CNc2nccc3c(N4CCCC4c4ccc(N5CCn6c(nnc6C(F)(F)F)C5)nc4)cccc23)c(OC)c1
InChIInChI=1S/C33H33F3N8O2/c1-45-23-10-8-22(28(17-23)46-2)19-39-31-25-5-3-6-27(24(25)12-13-37-31)43-14-4-7-26(43)21-9-11-29(38-18-21)42-15-16-44-30(20-42)40-41-32(44)33(34,35)36/h3,5-6,8-13,17-18,26H,4,7,14-16,19-20H2,1-2H3,(H,37,39)
InChIKeyPFUCIXIPLWVFIS-UHFFFAOYSA-N
XLogP6.23
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(2,4-dimethoxyphenyl)methyl]-5-[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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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-[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 N-[(2,4-dimethoxyphenyl)methyl]-5-[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 163390211) is N-[(2,4-dimethoxyphenyl)methyl]-5-[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 N-[(2,4-dimethoxyphenyl)methyl]-5-[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 N-[(2,4-dimethoxyphenyl)methyl]-5-[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 COc1ccc(CNc2nccc3c(N4CCCC4c4ccc(N5CCn6c(nnc6C(F)(F)F)C5)nc4)cccc23)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-[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 PFUCIXIPLWVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-45-23-10-8-22(28(17-23)46-2)19-39-31-25-5-3-6-27(24(25)12-13-37-31)43-14-4-7-26(43)21-9-11-29(38-18-21)42-15-16-44-30(20-42)40-41-32(44)33(34,35)36/h3,5-6,8-13,17-18,26H,4,7,14-16,19-20H2,1-2H3,(H,37,39).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-[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?
N-[(2,4-dimethoxyphenyl)methyl]-5-[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 630.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-[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 163390211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).