N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H18F2N4O — CID 138995509

IUPACN-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(CNC(=O)N2CCc3c(F)ccc(F)c3C2)n(C)n1
InChIInChI=1S/C16H18F2N4O/c1-10-7-11(21(2)20-10)8-19-16(23)22-6-5-12-13(9-22)15(18)4-3-14(12)17/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,23)
InChIKeyUYKZEVVTFKXXOL-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.27
Rot. Bonds2

About N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 138995509) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID138995509
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(CNC(=O)N2CCc3c(F)ccc(F)c3C2)n(C)n1
InChIInChI=1S/C16H18F2N4O/c1-10-7-11(21(2)20-10)8-19-16(23)22-6-5-12-13(9-22)15(18)4-3-14(12)17/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,23)
InChIKeyUYKZEVVTFKXXOL-UHFFFAOYSA-N
XLogP2.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 138995509) is N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(CNC(=O)N2CCc3c(F)ccc(F)c3C2)n(C)n1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UYKZEVVTFKXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-10-7-11(21(2)20-10)8-19-16(23)22-6-5-12-13(9-22)15(18)4-3-14(12)17/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,23).
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 320.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 138995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).