N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide

C13H13F2N3O — CID 115408617

IUPACN-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
SMILESCNc1nc(C(=O)NCC(F)F)cc2ccccc12
InChIInChI=1S/C13H13F2N3O/c1-16-12-9-5-3-2-4-8(9)6-10(18-12)13(19)17-7-11(14)15/h2-6,11H,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyVAAQORBQTSUCLM-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.27
Rot. Bonds4

About N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide

N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide (PubChem CID 115408617) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
PubChem CID115408617
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC NameN-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
SMILESCNc1nc(C(=O)NCC(F)F)cc2ccccc12
InChIInChI=1S/C13H13F2N3O/c1-16-12-9-5-3-2-4-8(9)6-10(18-12)13(19)17-7-11(14)15/h2-6,11H,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyVAAQORBQTSUCLM-UHFFFAOYSA-N
XLogP2.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide (CID 115408617) is N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide is CNc1nc(C(=O)NCC(F)F)cc2ccccc12.
What is the InChIKey of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide?
The InChIKey is VAAQORBQTSUCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-16-12-9-5-3-2-4-8(9)6-10(18-12)13(19)17-7-11(14)15/h2-6,11H,7H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide?
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide has a molecular weight of 265.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide is sourced from PubChem (CID 115408617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).