2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid

C29H32F5N3O3S — CID 175063980

IUPAC2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1c(OCCCN2CCC(F)(F)C2)cccc1-c1cccc(-c2nc3c(s2)CNCC3)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31F2N3OS.C2HF3O2/c1-18-20(6-3-8-22(18)26-31-23-10-12-30-16-25(23)34-26)21-7-4-9-24(19(21)2)33-15-5-13-32-14-11-27(28,29)17-32;3-2(4,5)1(6)7/h3-4,6-9,30H,5,10-17H2,1-2H3;(H,6,7)
InChIKeyBFMMONURQUDQLB-UHFFFAOYSA-N
MW597.65 g/mol
LogP6.48
Rot. Bonds7

About 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid

2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 175063980) has the molecular formula C29H32F5N3O3S and a molecular weight of 597.65 g/mol. Its IUPAC name is 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID175063980
Molecular FormulaC29H32F5N3O3S
Molecular Weight597.65 g/mol
Exact Mass597.21
IUPAC Name2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1c(OCCCN2CCC(F)(F)C2)cccc1-c1cccc(-c2nc3c(s2)CNCC3)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31F2N3OS.C2HF3O2/c1-18-20(6-3-8-22(18)26-31-23-10-12-30-16-25(23)34-26)21-7-4-9-24(19(21)2)33-15-5-13-32-14-11-27(28,29)17-32;3-2(4,5)1(6)7/h3-4,6-9,30H,5,10-17H2,1-2H3;(H,6,7)
InChIKeyBFMMONURQUDQLB-UHFFFAOYSA-N
XLogP6.48
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 175063980) is 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid is Cc1c(OCCCN2CCC(F)(F)C2)cccc1-c1cccc(-c2nc3c(s2)CNCC3)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is BFMMONURQUDQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3OS.C2HF3O2/c1-18-20(6-3-8-22(18)26-31-23-10-12-30-16-25(23)34-26)21-7-4-9-24(19(21)2)33-15-5-13-32-14-11-27(28,29)17-32;3-2(4,5)1(6)7/h3-4,6-9,30H,5,10-17H2,1-2H3;(H,6,7).
What are the key properties of 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid?
2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 597.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175063980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).