N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H16F2N6O — CID 166230944

IUPACN-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(C)n2nc(NC(=O)N3CCc4c(F)ccc(F)c4C3)nc2n1
InChIInChI=1S/C17H16F2N6O/c1-9-7-10(2)25-16(20-9)21-15(23-25)22-17(26)24-6-5-11-12(8-24)14(19)4-3-13(11)18/h3-4,7H,5-6,8H2,1-2H3,(H,22,23,26)
InChIKeyKCXNZFAGXYCBIR-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.61
Rot. Bonds1

About N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 166230944) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID166230944
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC NameN-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(C)n2nc(NC(=O)N3CCc4c(F)ccc(F)c4C3)nc2n1
InChIInChI=1S/C17H16F2N6O/c1-9-7-10(2)25-16(20-9)21-15(23-25)22-17(26)24-6-5-11-12(8-24)14(19)4-3-13(11)18/h3-4,7H,5-6,8H2,1-2H3,(H,22,23,26)
InChIKeyKCXNZFAGXYCBIR-UHFFFAOYSA-N
XLogP2.61
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 166230944) is N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(C)n2nc(NC(=O)N3CCc4c(F)ccc(F)c4C3)nc2n1.
What is the InChIKey of N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KCXNZFAGXYCBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c1-9-7-10(2)25-16(20-9)21-15(23-25)22-17(26)24-6-5-11-12(8-24)14(19)4-3-13(11)18/h3-4,7H,5-6,8H2,1-2H3,(H,22,23,26).
What are the key properties of N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 166230944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).