cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C19H16FN5O2 — CID 162133798

IUPACcis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1=CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F
InChIInChI=1S/C19H16FN5O2/c1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21/h2,5-6,8,11-12H,3-4,22H2,1H3,(H,23,24,27)/t11-,12+/m0/s1
InChIKeyVYBDNANKVLVUEL-NWDGAFQWSA-N
MW365.37 g/mol
LogP2.69
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 162133798) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID162133798
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Namecis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1=CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F
InChIInChI=1S/C19H16FN5O2/c1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21/h2,5-6,8,11-12H,3-4,22H2,1H3,(H,23,24,27)/t11-,12+/m0/s1
InChIKeyVYBDNANKVLVUEL-NWDGAFQWSA-N
XLogP2.69
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.69
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

N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide
CID 135342770
N-(5-cyano-7-(5-fluoro-2-methylphenyl)-2,6-naphthyridin-3-yl)cyclopropanecarboxamide
CID 67974943
N-(7-(phenylamino)isoquinolin-3-yl)cyclopropanecarboxamide
CID 67976399
N-[7-(propan-2-ylamino)isoquinolin-3-yl]cyclopropanecarboxamide
CID 68095256
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]pyrrolidine-1-carboxamide
CID 71115351
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methylphenyl]cyclobutanecarboxamide
CID 71115414
(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128095
(2S)-2-fluoro-N-[7-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128097
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342319

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 162133798) is cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC1=CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is VYBDNANKVLVUEL-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21/h2,5-6,8,11-12H,3-4,22H2,1H3,(H,23,24,27)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 365.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-7-fluoro-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 162133798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).