JOEGKPLATCJMNR-HSZRJFAPSA-N

C24H20F3N3O2 — CID 155364075

IUPAC(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1ccc(C#C[C@@]2(O)CCN(CC(F)(F)F)C2=O)cc1-c1ccc2ccnc(N)c2c1
InChIInChI=1S/C24H20F3N3O2/c1-15-2-3-16(6-8-23(32)9-11-30(22(23)31)14-24(25,26)27)12-19(15)18-5-4-17-7-10-29-21(28)20(17)13-18/h2-5,7,10,12-13,32H,9,11,14H2,1H3,(H2,28,29)/t23-/m1/s1
InChIKeyJOEGKPLATCJMNR-HSZRJFAPSA-N
MW439.44 g/mol
LogP3.67
Rot. Bonds2

About JOEGKPLATCJMNR-HSZRJFAPSA-N

JOEGKPLATCJMNR-HSZRJFAPSA-N (PubChem CID 155364075) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound NameJOEGKPLATCJMNR-HSZRJFAPSA-N
PubChem CID155364075
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1ccc(C#C[C@@]2(O)CCN(CC(F)(F)F)C2=O)cc1-c1ccc2ccnc(N)c2c1
InChIInChI=1S/C24H20F3N3O2/c1-15-2-3-16(6-8-23(32)9-11-30(22(23)31)14-24(25,26)27)12-19(15)18-5-4-17-7-10-29-21(28)20(17)13-18/h2-5,7,10,12-13,32H,9,11,14H2,1H3,(H2,28,29)/t23-/m1/s1
InChIKeyJOEGKPLATCJMNR-HSZRJFAPSA-N
XLogP3.67
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of JOEGKPLATCJMNR-HSZRJFAPSA-N?
The IUPAC name of JOEGKPLATCJMNR-HSZRJFAPSA-N (CID 155364075) is (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for JOEGKPLATCJMNR-HSZRJFAPSA-N?
The canonical SMILES for JOEGKPLATCJMNR-HSZRJFAPSA-N is Cc1ccc(C#C[C@@]2(O)CCN(CC(F)(F)F)C2=O)cc1-c1ccc2ccnc(N)c2c1.
What is the InChIKey of JOEGKPLATCJMNR-HSZRJFAPSA-N?
The InChIKey is JOEGKPLATCJMNR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-15-2-3-16(6-8-23(32)9-11-30(22(23)31)14-24(25,26)27)12-19(15)18-5-4-17-7-10-29-21(28)20(17)13-18/h2-5,7,10,12-13,32H,9,11,14H2,1H3,(H2,28,29)/t23-/m1/s1.
What are the key properties of JOEGKPLATCJMNR-HSZRJFAPSA-N?
JOEGKPLATCJMNR-HSZRJFAPSA-N has a molecular weight of 439.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for JOEGKPLATCJMNR-HSZRJFAPSA-N is sourced from PubChem (CID 155364075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).