trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C38H34F2N8O4 — CID 159993446

IUPACtrans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/2C19H17FN4O2/c2*1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2*2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t2*12-,15-/m10/s1
InChIKeyOHFXUZWYLNHXOP-IQHIFGMZSA-N
MW704.74 g/mol
LogP6.37
Rot. Bonds8

About trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 159993446) has the molecular formula C38H34F2N8O4 and a molecular weight of 704.74 g/mol. Its IUPAC name is trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID159993446
Molecular FormulaC38H34F2N8O4
Molecular Weight704.74 g/mol
Exact Mass704.27
IUPAC Nametrans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/2C19H17FN4O2/c2*1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2*2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t2*12-,15-/m10/s1
InChIKeyOHFXUZWYLNHXOP-IQHIFGMZSA-N
XLogP6.37
TPSA180.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[7-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411558
cis-N-(8-amino-6-(4-methoxypyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342985
cis-N-(8-amino-6-(6-methoxy-2-methylpyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343226
(1S,2S)-N-(8-amino-6-(4-methoxypyridin-3-yl)-2,7-naphthyridin-3-yl)-2-fluorocyclopropanecarboxamide
CID 135344329
(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethylpyridin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921410
trans-N-(8-amino-6-(4-methoxypyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 140921563
N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide
CID 24863935
N-[6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]quinazolin-2-yl]cyclopropanecarboxamide
CID 68151344
1-[4-[[2-[Ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
CID 123721356
N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342354
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342403

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 159993446) is trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is OHFXUZWYLNHXOP-IQHIFGMZSA-N. The full InChI is InChI=1S/2C19H17FN4O2/c2*1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2*2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t2*12-,15-/m10/s1.
What are the key properties of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 704.74 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 159993446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).