cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C34H25F2N5O — CID 140921721

IUPACcis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC(F)(F)c1ccncc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C34H25F2N5O/c1-34(35,36)29-12-13-38-19-27(29)23-14-24-17-31(41-33(42)26-15-25(26)18-37)39-20-28(24)30(16-23)40-32(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16-17,19-20,25-26H,15H2,1H3,(H,39,41,42)/t25-,26+/m1/s1
InChIKeyJYNOSITZYBIQNN-FTJBHMTQSA-N
MW557.60 g/mol
LogP7.68
Rot. Bonds7

About cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921721) has the molecular formula C34H25F2N5O and a molecular weight of 557.60 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921721
Molecular FormulaC34H25F2N5O
Molecular Weight557.60 g/mol
Exact Mass557.20
IUPAC Namecis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC(F)(F)c1ccncc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C34H25F2N5O/c1-34(35,36)29-12-13-38-19-27(29)23-14-24-17-31(41-33(42)26-15-25(26)18-37)39-20-28(24)30(16-23)40-32(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16-17,19-20,25-26H,15H2,1H3,(H,39,41,42)/t25-,26+/m1/s1
InChIKeyJYNOSITZYBIQNN-FTJBHMTQSA-N
XLogP7.68
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
N-(7-(5-fluoro-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 67974814
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
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
N-[4-(Isoquinolin-7-Yl)pyridin-2-Yl]cyclopropanecarboxamide
CID 91667413
N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
CID 146014962
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 66576336
N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide
CID 135342770
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]propanamide
CID 155249545
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]-2-phenylacetamide
CID 155249562

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921721) is cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC(F)(F)c1ccncc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is JYNOSITZYBIQNN-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H25F2N5O/c1-34(35,36)29-12-13-38-19-27(29)23-14-24-17-31(41-33(42)26-15-25(26)18-37)39-20-28(24)30(16-23)40-32(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16-17,19-20,25-26H,15H2,1H3,(H,39,41,42)/t25-,26+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).