(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

C26H26F3NO3 — CID 146895632

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)CO
InChIInChI=1S/C26H26F3NO3/c1-15-9-19-18-6-4-3-5-17(18)12-20(19)25(30(15)13-26(2,29)14-31)24-21(27)10-16(11-22(24)28)7-8-23(32)33/h3-8,10-11,15,25,31H,9,12-14H2,1-2H3,(H,32,33)/b8-7+/t15-,25+,26?/m1/s1
InChIKeyUAGHKXPGEIXQLL-VOTIMVPHSA-N
MW457.49 g/mol
LogP4.93
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 146895632) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
PubChem CID146895632
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)CO
InChIInChI=1S/C26H26F3NO3/c1-15-9-19-18-6-4-3-5-17(18)12-20(19)25(30(15)13-26(2,29)14-31)24-21(27)10-16(11-22(24)28)7-8-23(32)33/h3-8,10-11,15,25,31H,9,12-14H2,1-2H3,(H,32,33)/b8-7+/t15-,25+,26?/m1/s1
InChIKeyUAGHKXPGEIXQLL-VOTIMVPHSA-N
XLogP4.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 146895632) is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)CO.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is UAGHKXPGEIXQLL-VOTIMVPHSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-15-9-19-18-6-4-3-5-17(18)12-20(19)25(30(15)13-26(2,29)14-31)24-21(27)10-16(11-22(24)28)7-8-23(32)33/h3-8,10-11,15,25,31H,9,12-14H2,1-2H3,(H,32,33)/b8-7+/t15-,25+,26?/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 457.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 146895632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).