cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C34H25F2N5O — CID 140921362

IUPACcis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N=C(c2ccccc2)c2ccccc2)c1C(F)F
InChIInChI=1S/C34H25F2N5O/c1-20-12-13-38-18-27(20)26-14-23-16-29(40-34(42)25-15-24(25)17-37)39-19-28(23)32(30(26)33(35)36)41-31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16,18-19,24-25,33H,15H2,1H3,(H,39,40,42)/t24-,25+/m0/s1
InChIKeyYCXJMNBBZOVKHE-LOSJGSFVSA-N
MW557.60 g/mol
LogP7.81
Rot. Bonds7

About cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921362) has the molecular formula C34H25F2N5O and a molecular weight of 557.60 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921362
Molecular FormulaC34H25F2N5O
Molecular Weight557.60 g/mol
Exact Mass557.20
IUPAC Namecis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N=C(c2ccccc2)c2ccccc2)c1C(F)F
InChIInChI=1S/C34H25F2N5O/c1-20-12-13-38-18-27(20)26-14-23-16-29(40-34(42)25-15-24(25)17-37)39-19-28(23)32(30(26)33(35)36)41-31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16,18-19,24-25,33H,15H2,1H3,(H,39,40,42)/t24-,25+/m0/s1
InChIKeyYCXJMNBBZOVKHE-LOSJGSFVSA-N
XLogP7.81
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 ≤ 57.81
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-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921362) is cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N=C(c2ccccc2)c2ccccc2)c1C(F)F.
What is the InChIKey of cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is YCXJMNBBZOVKHE-LOSJGSFVSA-N. The full InChI is InChI=1S/C34H25F2N5O/c1-20-12-13-38-18-27(20)26-14-23-16-29(40-34(42)25-15-24(25)17-37)39-19-28(23)32(30(26)33(35)36)41-31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16,18-19,24-25,33H,15H2,1H3,(H,39,40,42)/t24-,25+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).