N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C23H22FN5O2 — CID 171555725

IUPACN-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC/C(=N/O)C1C=C(C)C(c2cc3cnc(NC(=O)C4CC4F)cc3cc2C#N)=CN1
InChIInChI=1S/C23H22FN5O2/c1-3-20(29-31)21-4-12(2)18(11-26-21)16-6-15-10-27-22(7-13(15)5-14(16)9-25)28-23(30)17-8-19(17)24/h4-7,10-11,17,19,21,26,31H,3,8H2,1-2H3,(H,27,28,30)/b29-20-
InChIKeyUBTAXGDYJKQRHR-BRPDVVIDSA-N
MW419.46 g/mol
LogP3.90
Rot. Bonds5

About N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 171555725) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID171555725
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC/C(=N/O)C1C=C(C)C(c2cc3cnc(NC(=O)C4CC4F)cc3cc2C#N)=CN1
InChIInChI=1S/C23H22FN5O2/c1-3-20(29-31)21-4-12(2)18(11-26-21)16-6-15-10-27-22(7-13(15)5-14(16)9-25)28-23(30)17-8-19(17)24/h4-7,10-11,17,19,21,26,31H,3,8H2,1-2H3,(H,27,28,30)/b29-20-
InChIKeyUBTAXGDYJKQRHR-BRPDVVIDSA-N
XLogP3.90
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-butyl-4-methyl-1,2-dihydropyridin-5-yl)-2-methoxy-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
CID 171555073
(1R)-N-[6-cyano-7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 171556269
N-(7-chloro-2,6-naphthyridin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 123638176
N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
CID 171556471
cis-(1R,2R)-2-fluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115022
cis-(1S,2S)-2-fluoro-N-[7-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128114
N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140602730
cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 86674978
cis-(1R,2R)-N-[1-cyano-4-[6-(1-hydroxybutyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 174205794
N-[7-[6-(2-aminopropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 123980891
N-[1-ethyl-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
CID 166123847
cis-(1S,2S)-2-fluoro-N-[3-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-2-methyl-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555797

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 171555725) is N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CC/C(=N/O)C1C=C(C)C(c2cc3cnc(NC(=O)C4CC4F)cc3cc2C#N)=CN1.
What is the InChIKey of N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is UBTAXGDYJKQRHR-BRPDVVIDSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-3-20(29-31)21-4-12(2)18(11-26-21)16-6-15-10-27-22(7-13(15)5-14(16)9-25)28-23(30)17-8-19(17)24/h4-7,10-11,17,19,21,26,31H,3,8H2,1-2H3,(H,27,28,30)/b29-20-.
What are the key properties of N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-7-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4-methyl-1,2-dihydropyridin-5-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171555725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).