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

C26H26F3NO2 — CID 146735061

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H](CF)CN1[C@H](C)CC2=C(Cc3ccccc32)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C26H26F3NO2/c1-15(13-27)14-30-16(2)9-20-19-6-4-3-5-18(19)12-21(20)26(30)25-22(28)10-17(11-23(25)29)7-8-24(31)32/h3-8,10-11,15-16,26H,9,12-14H2,1-2H3,(H,31,32)/b8-7+/t15-,16-,26+/m1/s1
InChIKeyRIZSYHOQLWQLTQ-HWAWENPJSA-N
MW441.49 g/mol
LogP5.81
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-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-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 146735061) has the molecular formula C26H26F3NO2 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-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-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
PubChem CID146735061
Molecular FormulaC26H26F3NO2
Molecular Weight441.49 g/mol
Exact Mass441.19
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H](CF)CN1[C@H](C)CC2=C(Cc3ccccc32)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C26H26F3NO2/c1-15(13-27)14-30-16(2)9-20-19-6-4-3-5-18(19)12-21(20)26(30)25-22(28)10-17(11-23(25)29)7-8-24(31)32/h3-8,10-11,15-16,26H,9,12-14H2,1-2H3,(H,31,32)/b8-7+/t15-,16-,26+/m1/s1
InChIKeyRIZSYHOQLWQLTQ-HWAWENPJSA-N
XLogP5.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2S)-3-fluoro-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-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 146735061) is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-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-[(2S)-3-fluoro-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-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is C[C@H](CF)CN1[C@H](C)CC2=C(Cc3ccccc32)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is RIZSYHOQLWQLTQ-HWAWENPJSA-N. The full InChI is InChI=1S/C26H26F3NO2/c1-15(13-27)14-30-16(2)9-20-19-6-4-3-5-18(19)12-21(20)26(30)25-22(28)10-17(11-23(25)29)7-8-24(31)32/h3-8,10-11,15-16,26H,9,12-14H2,1-2H3,(H,31,32)/b8-7+/t15-,16-,26+/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-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-[(2S)-3-fluoro-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 441.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-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 146735061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).