N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

C21H20F2N4O2 — CID 142448132

IUPACN-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1
InChIInChI=1S/C21H20F2N4O2/c1-2-11-8-19(29-21(22)23)26-9-15(11)13-5-14-7-18(27-20(28)12-3-4-12)25-10-16(14)17(24)6-13/h5-10,12,21H,2-4,24H2,1H3,(H,25,27,28)
InChIKeyAVXHEJZDXPBFJS-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.39
Rot. Bonds6

About N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 142448132) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID142448132
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1
InChIInChI=1S/C21H20F2N4O2/c1-2-11-8-19(29-21(22)23)26-9-15(11)13-5-14-7-18(27-20(28)12-3-4-12)25-10-16(14)17(24)6-13/h5-10,12,21H,2-4,24H2,1H3,(H,25,27,28)
InChIKeyAVXHEJZDXPBFJS-UHFFFAOYSA-N
XLogP4.39
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
CID 140921514
N-[8-amino-6-(5-propan-2-yl-1H-pyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448011
N-[8-amino-6-[4-(hydroxymethyl)-2-methyl-1-azabicyclo[3.1.0]hexa-2,4-dien-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448172
N-[8-amino-6-(2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135342445
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
N-[8-amino-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 135344454
N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342493
cis-(1R,2R)-N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343613
N-[8-amino-6-(2,3-dihydro-1H-indol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-[(2R)-2-methyl-2,3-dihydro-1H-indol-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-[(2S)-2-methyl-2,3-dihydro-1H-indol-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide;methane
CID 162263736
cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 159287184
N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide
CID 135342819
cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 142448132) is N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is CCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.
What is the InChIKey of N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is AVXHEJZDXPBFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-2-11-8-19(29-21(22)23)26-9-15(11)13-5-14-7-18(27-20(28)12-3-4-12)25-10-16(14)17(24)6-13/h5-10,12,21H,2-4,24H2,1H3,(H,25,27,28).
What are the key properties of N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 398.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142448132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).