cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C42H32F6N10O2 — CID 160863245

IUPACcis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1C(F)(F)F.Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1C(F)(F)F
InChIInChI=1S/2C21H16F3N5O/c2*1-10-2-3-27-8-15(10)14-4-11-6-17(29-20(30)13-5-12(13)7-25)28-9-16(11)19(26)18(14)21(22,23)24/h2*2-4,6,8-9,12-13H,5,26H2,1H3,(H,28,29,30)/t2*12-,13+/m10/s1
InChIKeySKTOFKMBDZZYHC-LIPFMWGZSA-N
MW822.77 g/mol
LogP8.61
Rot. Bonds6

About cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 160863245) has the molecular formula C42H32F6N10O2 and a molecular weight of 822.77 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID160863245
Molecular FormulaC42H32F6N10O2
Molecular Weight822.77 g/mol
Exact Mass822.26
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1C(F)(F)F.Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1C(F)(F)F
InChIInChI=1S/2C21H16F3N5O/c2*1-10-2-3-27-8-15(10)14-4-11-6-17(29-20(30)13-5-12(13)7-25)28-9-16(11)19(26)18(14)21(22,23)24/h2*2-4,6,8-9,12-13H,5,26H2,1H3,(H,28,29,30)/t2*12-,13+/m10/s1
InChIKeySKTOFKMBDZZYHC-LIPFMWGZSA-N
XLogP8.61
TPSA209.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.77
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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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
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342319
N-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342326
N-(8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)cyclopropanecarboxamide
CID 135342356
(1S,2S)-N-(8-Amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 135342405
cis-N-(8-amino-6-(5-amino-4-ethylpyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342707
(1R,2R,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342868
(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342935
(1R,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135343092

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 160863245) is cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1C(F)(F)F.Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1C(F)(F)F.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is SKTOFKMBDZZYHC-LIPFMWGZSA-N. The full InChI is InChI=1S/2C21H16F3N5O/c2*1-10-2-3-27-8-15(10)14-4-11-6-17(29-20(30)13-5-12(13)7-25)28-9-16(11)19(26)18(14)21(22,23)24/h2*2-4,6,8-9,12-13H,5,26H2,1H3,(H,28,29,30)/t2*12-,13+/m10/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 822.77 g/mol, XLogP of 8.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 160863245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).