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

C34H25F2N5O — CID 135343259

IUPACN-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3C#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)
InChIKeyYCXJMNBBZOVKHE-UHFFFAOYSA-N
MW557.60 g/mol
LogP7.81
Rot. Bonds7

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

N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135343259) has the molecular formula C34H25F2N5O and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135343259
Molecular FormulaC34H25F2N5O
Molecular Weight557.60 g/mol
Exact Mass557.20
IUPAC NameN-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3C#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)
InChIKeyYCXJMNBBZOVKHE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135343259) is N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(N=C(c2ccccc2)c2ccccc2)c1C(F)F.
What is the InChIKey of N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is YCXJMNBBZOVKHE-UHFFFAOYSA-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).
What are the key properties of N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
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 N-[8-(benzhydrylideneamino)-7-(difluoromethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135343259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).