2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol

C29H35F2N3O2S — CID 155670404

IUPAC2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
SMILESCc1c(OCCCN2CCC(F)(F)C2)cccc1-c1cccc(-c2nc3c(s2)CN(CCO)CC3)c1C
InChIInChI=1S/C29H35F2N3O2S/c1-20-22(6-3-8-24(20)28-32-25-10-13-33(15-16-35)18-27(25)37-28)23-7-4-9-26(21(23)2)36-17-5-12-34-14-11-29(30,31)19-34/h3-4,6-9,35H,5,10-19H2,1-2H3
InChIKeyBFYTVUQWJFQKLD-UHFFFAOYSA-N
MW527.68 g/mol
LogP5.55
Rot. Bonds9

About 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol

2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol (PubChem CID 155670404) has the molecular formula C29H35F2N3O2S and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol.

Molecular Properties

Compound Name2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
PubChem CID155670404
Molecular FormulaC29H35F2N3O2S
Molecular Weight527.68 g/mol
Exact Mass527.24
IUPAC Name2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
SMILESCc1c(OCCCN2CCC(F)(F)C2)cccc1-c1cccc(-c2nc3c(s2)CN(CCO)CC3)c1C
InChIInChI=1S/C29H35F2N3O2S/c1-20-22(6-3-8-24(20)28-32-25-10-13-33(15-16-35)18-27(25)37-28)23-7-4-9-26(21(23)2)36-17-5-12-34-14-11-29(30,31)19-34/h3-4,6-9,35H,5,10-19H2,1-2H3
InChIKeyBFYTVUQWJFQKLD-UHFFFAOYSA-N
XLogP5.55
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol 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 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?
The IUPAC name of 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol (CID 155670404) is 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol.
What is the SMILES notation for 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?
The canonical SMILES for 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol is Cc1c(OCCCN2CCC(F)(F)C2)cccc1-c1cccc(-c2nc3c(s2)CN(CCO)CC3)c1C.
What is the InChIKey of 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?
The InChIKey is BFYTVUQWJFQKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O2S/c1-20-22(6-3-8-24(20)28-32-25-10-13-33(15-16-35)18-27(25)37-28)23-7-4-9-26(21(23)2)36-17-5-12-34-14-11-29(30,31)19-34/h3-4,6-9,35H,5,10-19H2,1-2H3.
What are the key properties of 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?
2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol has a molecular weight of 527.68 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol is sourced from PubChem (CID 155670404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).