N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide

C13H13F2N3O — CID 106772538

IUPACN-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NCC(F)F)c2ccccc12
InChIInChI=1S/C13H13F2N3O/c1-16-12-9-5-3-2-4-8(9)10(6-17-12)13(19)18-7-11(14)15/h2-6,11H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPTQHQALCCHMKCP-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.27
Rot. Bonds4

About N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide

N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide (PubChem CID 106772538) 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-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
PubChem CID106772538
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC NameN-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NCC(F)F)c2ccccc12
InChIInChI=1S/C13H13F2N3O/c1-16-12-9-5-3-2-4-8(9)10(6-17-12)13(19)18-7-11(14)15/h2-6,11H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPTQHQALCCHMKCP-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

Analyze N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106769970
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
CID 106772837
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770477
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 115408617
1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide
CID 106772864
1-(methylamino)-N,N-dipropylisoquinoline-4-carboxamide
CID 106770174
1-(ethylamino)-N-(2-methoxypropyl)isoquinoline-4-carboxamide
CID 106773177
N-(2-methoxyethyl)-N-methyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106771439
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide
CID 106770928
1-hydrazinylisoquinoline-4-carbohydrazide
CID 165346130

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide (CID 106772538) is N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide is CNc1ncc(C(=O)NCC(F)F)c2ccccc12.
What is the InChIKey of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide?
The InChIKey is PTQHQALCCHMKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-16-12-9-5-3-2-4-8(9)10(6-17-12)13(19)18-7-11(14)15/h2-6,11H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide?
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-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-4-carboxamide is sourced from PubChem (CID 106772538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).