N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide

C21H15F4N3O2 — CID 169058732

IUPACN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C21H15F4N3O2/c1-9(14-8-26-20(29)12-6-17(25)16(24)5-11(12)14)28(2)21(30)19-7-13-15(23)3-10(22)4-18(13)27-19/h3-9,27H,1-2H3,(H,26,29)
InChIKeyXFETZGMQPDIOIA-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.40
Rot. Bonds3

About N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 169058732) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID169058732
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C21H15F4N3O2/c1-9(14-8-26-20(29)12-6-17(25)16(24)5-11(12)14)28(2)21(30)19-7-13-15(23)3-10(22)4-18(13)27-19/h3-9,27H,1-2H3,(H,26,29)
InChIKeyXFETZGMQPDIOIA-UHFFFAOYSA-N
XLogP4.40
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169279207
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169059099
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 166526783
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
CID 150572456
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 169058763
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166525960

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 169058732) is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is CC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is XFETZGMQPDIOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c1-9(14-8-26-20(29)12-6-17(25)16(24)5-11(12)14)28(2)21(30)19-7-13-15(23)3-10(22)4-18(13)27-19/h3-9,27H,1-2H3,(H,26,29).
What are the key properties of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 417.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 169058732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).