(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C29H25F3N4S — CID 87647671

IUPAC(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nc(C#CC2C=CCC2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3N4S/c30-29(31,32)24-10-5-20(6-11-24)15-25(33)18-35-28-36-26(12-7-19-3-1-2-4-19)27(37-28)22-8-9-23-17-34-14-13-21(23)16-22/h1,3,5-6,8-11,13-14,16-17,19,25H,2,4,15,18,33H2,(H,35,36)/t19?,25-/m0/s1
InChIKeyJSFSYVNGAHJSKG-BIAFCPFJSA-N
MW518.61 g/mol
LogP6.68
Rot. Bonds6

About (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 87647671) has the molecular formula C29H25F3N4S and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID87647671
Molecular FormulaC29H25F3N4S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Name(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nc(C#CC2C=CCC2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3N4S/c30-29(31,32)24-10-5-20(6-11-24)15-25(33)18-35-28-36-26(12-7-19-3-1-2-4-19)27(37-28)22-8-9-23-17-34-14-13-21(23)16-22/h1,3,5-6,8-11,13-14,16-17,19,25H,2,4,15,18,33H2,(H,35,36)/t19?,25-/m0/s1
InChIKeyJSFSYVNGAHJSKG-BIAFCPFJSA-N
XLogP6.68
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 87647671) is (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nc(C#CC2C=CCC2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is JSFSYVNGAHJSKG-BIAFCPFJSA-N. The full InChI is InChI=1S/C29H25F3N4S/c30-29(31,32)24-10-5-20(6-11-24)15-25(33)18-35-28-36-26(12-7-19-3-1-2-4-19)27(37-28)22-8-9-23-17-34-14-13-21(23)16-22/h1,3,5-6,8-11,13-14,16-17,19,25H,2,4,15,18,33H2,(H,35,36)/t19?,25-/m0/s1.
What are the key properties of (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 518.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 87647671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).