2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C30H30F3N5O3 — CID 118930611

IUPAC2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3cccc4ccnn34)c2C1
InChIInChI=1S/C30H30F3N5O3/c1-29(2,3)36-28(40)37-15-13-24-23(19-6-4-9-22(16-19)41-30(31,32)33)10-11-25(26(24)18-37)27(39)34-17-21-8-5-7-20-12-14-35-38(20)21/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,34,39)(H,36,40)
InChIKeyOAOADSKURIQZDB-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.70
Rot. Bonds5

About 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930611) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930611
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Name2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3cccc4ccnn34)c2C1
InChIInChI=1S/C30H30F3N5O3/c1-29(2,3)36-28(40)37-15-13-24-23(19-6-4-9-22(16-19)41-30(31,32)33)10-11-25(26(24)18-37)27(39)34-17-21-8-5-7-20-12-14-35-38(20)21/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,34,39)(H,36,40)
InChIKeyOAOADSKURIQZDB-UHFFFAOYSA-N
XLogP5.70
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930611) is 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3cccc4ccnn34)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is OAOADSKURIQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-29(2,3)36-28(40)37-15-13-24-23(19-6-4-9-22(16-19)41-30(31,32)33)10-11-25(26(24)18-37)27(39)34-17-21-8-5-7-20-12-14-35-38(20)21/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,34,39)(H,36,40).
What are the key properties of 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 565.60 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).