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

C14H15F2N3O — CID 115408648

IUPACN-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide
SMILESCCNc1nc(C(=O)NCC(F)F)cc2ccccc12
InChIInChI=1S/C14H15F2N3O/c1-2-17-13-10-6-4-3-5-9(10)7-11(19-13)14(20)18-8-12(15)16/h3-7,12H,2,8H2,1H3,(H,17,19)(H,18,20)
InChIKeyWVCFGHCDMFGUGX-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.66
Rot. Bonds5

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

N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide (PubChem CID 115408648) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide
PubChem CID115408648
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC NameN-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide
SMILESCCNc1nc(C(=O)NCC(F)F)cc2ccccc12
InChIInChI=1S/C14H15F2N3O/c1-2-17-13-10-6-4-3-5-9(10)7-11(19-13)14(20)18-8-12(15)16/h3-7,12H,2,8H2,1H3,(H,17,19)(H,18,20)
InChIKeyWVCFGHCDMFGUGX-UHFFFAOYSA-N
XLogP2.66
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.66
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-(ethylamino)isoquinoline-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide (CID 115408648) is N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide is CCNc1nc(C(=O)NCC(F)F)cc2ccccc12.
What is the InChIKey of N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide?
The InChIKey is WVCFGHCDMFGUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-2-17-13-10-6-4-3-5-9(10)7-11(19-13)14(20)18-8-12(15)16/h3-7,12H,2,8H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide?
N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide has a molecular weight of 279.29 g/mol, XLogP of 2.66, 5 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-(ethylamino)isoquinoline-3-carboxamide is sourced from PubChem (CID 115408648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).