(1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C28H31F5N2O — CID 158046320

IUPAC(1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESCCC1CN(CCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(F)(F)F)c3ccccc3C4)c(F)c2)C1
InChIInChI=1S/C28H31F5N2O/c1-3-18-14-34(15-18)8-9-36-20-12-24(29)26(25(30)13-20)27-23-11-19-6-4-5-7-21(19)22(23)10-17(2)35(27)16-28(31,32)33/h4-7,12-13,17-18,27H,3,8-11,14-16H2,1-2H3/t17-,27+/m1/s1
InChIKeyFIYMCBMLEWTSQE-CRYYWNKWSA-N
MW506.56 g/mol
LogP6.39
Rot. Bonds7

About (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 158046320) has the molecular formula C28H31F5N2O and a molecular weight of 506.56 g/mol. Its IUPAC name is (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID158046320
Molecular FormulaC28H31F5N2O
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name(1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESCCC1CN(CCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(F)(F)F)c3ccccc3C4)c(F)c2)C1
InChIInChI=1S/C28H31F5N2O/c1-3-18-14-34(15-18)8-9-36-20-12-24(29)26(25(30)13-20)27-23-11-19-6-4-5-7-21(19)22(23)10-17(2)35(27)16-28(31,32)33/h4-7,12-13,17-18,27H,3,8-11,14-16H2,1-2H3/t17-,27+/m1/s1
InChIKeyFIYMCBMLEWTSQE-CRYYWNKWSA-N
XLogP6.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 158046320) is (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is CCC1CN(CCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(F)(F)F)c3ccccc3C4)c(F)c2)C1.
What is the InChIKey of (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is FIYMCBMLEWTSQE-CRYYWNKWSA-N. The full InChI is InChI=1S/C28H31F5N2O/c1-3-18-14-34(15-18)8-9-36-20-12-24(29)26(25(30)13-20)27-23-11-19-6-4-5-7-21(19)22(23)10-17(2)35(27)16-28(31,32)33/h4-7,12-13,17-18,27H,3,8-11,14-16H2,1-2H3/t17-,27+/m1/s1.
What are the key properties of (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 506.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 158046320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).