1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide

C18H16F2N4O — CID 175899276

IUPAC1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide
SMILESN#CC(NC(=O)C1(N)CC1C1CC1)c1cncc2c(F)c(F)ccc12
InChIInChI=1S/C18H16F2N4O/c19-14-4-3-10-11(7-23-8-12(10)16(14)20)15(6-21)24-17(25)18(22)5-13(18)9-1-2-9/h3-4,7-9,13,15H,1-2,5,22H2,(H,24,25)
InChIKeyHUQINKBPBHADGT-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.32
Rot. Bonds4

About 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide

1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide (PubChem CID 175899276) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide
PubChem CID175899276
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide
SMILESN#CC(NC(=O)C1(N)CC1C1CC1)c1cncc2c(F)c(F)ccc12
InChIInChI=1S/C18H16F2N4O/c19-14-4-3-10-11(7-23-8-12(10)16(14)20)15(6-21)24-17(25)18(22)5-13(18)9-1-2-9/h3-4,7-9,13,15H,1-2,5,22H2,(H,24,25)
InChIKeyHUQINKBPBHADGT-UHFFFAOYSA-N
XLogP2.32
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide (CID 175899276) is 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide is N#CC(NC(=O)C1(N)CC1C1CC1)c1cncc2c(F)c(F)ccc12.
What is the InChIKey of 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide?
The InChIKey is HUQINKBPBHADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c19-14-4-3-10-11(7-23-8-12(10)16(14)20)15(6-21)24-17(25)18(22)5-13(18)9-1-2-9/h3-4,7-9,13,15H,1-2,5,22H2,(H,24,25).
What are the key properties of 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide?
1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 175899276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).