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

C20H19FN4O2 — CID 140921224

IUPACtrans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ccn(C)c(=O)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C20H19FN4O2/c1-10-3-4-25(2)20(27)18(10)12-5-11-7-17(23-9-14(11)16(22)6-12)24-19(26)13-8-15(13)21/h3-7,9,13,15H,8,22H2,1-2H3,(H,23,24,26)/t13-,15-/m0/s1
InChIKeyPGBLLPHDSWYVKO-ZFWWWQNUSA-N
MW366.40 g/mol
LogP2.79
Rot. Bonds3

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

trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 140921224) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID140921224
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nametrans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ccn(C)c(=O)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C20H19FN4O2/c1-10-3-4-25(2)20(27)18(10)12-5-11-7-17(23-9-14(11)16(22)6-12)24-19(26)13-8-15(13)21/h3-7,9,13,15H,8,22H2,1-2H3,(H,23,24,26)/t13-,15-/m0/s1
InChIKeyPGBLLPHDSWYVKO-ZFWWWQNUSA-N
XLogP2.79
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.79
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

cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287
cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343190
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
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-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
cis-(1S,2S)-N-[8-amino-6-(1-methylindol-7-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 157062355
methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
CID 140921514
cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921701
cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135343363
(1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 175483260
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
N-[8-amino-6-(1,5-dimethylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135344388

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 140921224) is trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Cc1ccn(C)c(=O)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is PGBLLPHDSWYVKO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-10-3-4-25(2)20(27)18(10)12-5-11-7-17(23-9-14(11)16(22)6-12)24-19(26)13-8-15(13)21/h3-7,9,13,15H,8,22H2,1-2H3,(H,23,24,26)/t13-,15-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 140921224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).