3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea

C27H20Cl2F4N6O2 — CID 178058819

IUPAC3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
SMILESCN(C(=O)N/C(=C(\C=O)N(N)c1cc(Cl)c(Cl)cc1N)c1ccc(F)c(C(F)(F)F)c1)c1cncc2ccccc12
InChIInChI=1S/C27H20Cl2F4N6O2/c1-38(23-12-36-11-15-4-2-3-5-16(15)23)26(41)37-25(14-6-7-20(30)17(8-14)27(31,32)33)24(13-40)39(35)22-10-19(29)18(28)9-21(22)34/h2-13H,34-35H2,1H3,(H,37,41)/b25-24+
InChIKeyQSHFFGLUSHGAGN-OCOZRVBESA-N
MW607.40 g/mol
LogP6.38
Rot. Bonds6

About 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea

3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea (PubChem CID 178058819) has the molecular formula C27H20Cl2F4N6O2 and a molecular weight of 607.40 g/mol. Its IUPAC name is 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea.

Molecular Properties

Compound Name3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
PubChem CID178058819
Molecular FormulaC27H20Cl2F4N6O2
Molecular Weight607.40 g/mol
Exact Mass606.10
IUPAC Name3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
SMILESCN(C(=O)N/C(=C(\C=O)N(N)c1cc(Cl)c(Cl)cc1N)c1ccc(F)c(C(F)(F)F)c1)c1cncc2ccccc12
InChIInChI=1S/C27H20Cl2F4N6O2/c1-38(23-12-36-11-15-4-2-3-5-16(15)23)26(41)37-25(14-6-7-20(30)17(8-14)27(31,32)33)24(13-40)39(35)22-10-19(29)18(28)9-21(22)34/h2-13H,34-35H2,1H3,(H,37,41)/b25-24+
InChIKeyQSHFFGLUSHGAGN-OCOZRVBESA-N
XLogP6.38
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.40
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?
The IUPAC name of 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea (CID 178058819) is 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea.
What is the SMILES notation for 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?
The canonical SMILES for 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea is CN(C(=O)N/C(=C(\C=O)N(N)c1cc(Cl)c(Cl)cc1N)c1ccc(F)c(C(F)(F)F)c1)c1cncc2ccccc12.
What is the InChIKey of 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?
The InChIKey is QSHFFGLUSHGAGN-OCOZRVBESA-N. The full InChI is InChI=1S/C27H20Cl2F4N6O2/c1-38(23-12-36-11-15-4-2-3-5-16(15)23)26(41)37-25(14-6-7-20(30)17(8-14)27(31,32)33)24(13-40)39(35)22-10-19(29)18(28)9-21(22)34/h2-13H,34-35H2,1H3,(H,37,41)/b25-24+.
What are the key properties of 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?
3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea has a molecular weight of 607.40 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(N,2-diamino-4,5-dichloroanilino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea is sourced from PubChem (CID 178058819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).