4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide

C37H28F3N5O2 — CID 142447980

IUPAC4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(=O)NCC(F)(F)F)ccc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C37H28F3N5O2/c1-22-14-25(35(46)43-21-37(38,39)40)12-13-29(22)26-15-27-18-33(45-36(47)30-16-28(30)19-41)42-20-31(27)32(17-26)44-34(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,17-18,20,28,30H,16,21H2,1H3,(H,43,46)(H,42,45,47)/t28-,30+/m1/s1
InChIKeySGZPIGLGCJGJPJ-DGPALRBDSA-N
MW631.66 g/mol
LogP7.77
Rot. Bonds8

About 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 142447980) has the molecular formula C37H28F3N5O2 and a molecular weight of 631.66 g/mol. Its IUPAC name is 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID142447980
Molecular FormulaC37H28F3N5O2
Molecular Weight631.66 g/mol
Exact Mass631.22
IUPAC Name4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(=O)NCC(F)(F)F)ccc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C37H28F3N5O2/c1-22-14-25(35(46)43-21-37(38,39)40)12-13-29(22)26-15-27-18-33(45-36(47)30-16-28(30)19-41)42-20-31(27)32(17-26)44-34(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,17-18,20,28,30H,16,21H2,1H3,(H,43,46)(H,42,45,47)/t28-,30+/m1/s1
InChIKeySGZPIGLGCJGJPJ-DGPALRBDSA-N
XLogP7.77
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 57.77
H-Bond Donors ≤ 52
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 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 142447980) is 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C(=O)NCC(F)(F)F)ccc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.
What is the InChIKey of 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SGZPIGLGCJGJPJ-DGPALRBDSA-N. The full InChI is InChI=1S/C37H28F3N5O2/c1-22-14-25(35(46)43-21-37(38,39)40)12-13-29(22)26-15-27-18-33(45-36(47)30-16-28(30)19-41)42-20-31(27)32(17-26)44-34(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,17-18,20,28,30H,16,21H2,1H3,(H,43,46)(H,42,45,47)/t28-,30+/m1/s1.
What are the key properties of 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 631.66 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-3-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 142447980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).