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

C26H25F2NO3 — CID 147028993

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-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)N1[C@H]1CCOC1
InChIInChI=1S/C26H25F2NO3/c1-15-10-20-19-5-3-2-4-17(19)13-21(20)26(29(15)18-8-9-32-14-18)25-22(27)11-16(12-23(25)28)6-7-24(30)31/h2-7,11-12,15,18,26H,8-10,13-14H2,1H3,(H,30,31)/b7-6+/t15-,18+,26+/m1/s1
InChIKeyAXFKQIGDNZNRAH-GHSUZJARSA-N
MW437.49 g/mol
LogP5.00
Rot. Bonds4

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

(E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 147028993) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-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)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
PubChem CID147028993
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-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)N1[C@H]1CCOC1
InChIInChI=1S/C26H25F2NO3/c1-15-10-20-19-5-3-2-4-17(19)13-21(20)26(29(15)18-8-9-32-14-18)25-22(27)11-16(12-23(25)28)6-7-24(30)31/h2-7,11-12,15,18,26H,8-10,13-14H2,1H3,(H,30,31)/b7-6+/t15-,18+,26+/m1/s1
InChIKeyAXFKQIGDNZNRAH-GHSUZJARSA-N
XLogP5.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
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)-3-methyl-2-[(3S)-oxolan-3-yl]-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)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 147028993) is (E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-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)-3-methyl-2-[(3S)-oxolan-3-yl]-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)-3-methyl-2-[(3S)-oxolan-3-yl]-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)N1[C@H]1CCOC1.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is AXFKQIGDNZNRAH-GHSUZJARSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-15-10-20-19-5-3-2-4-17(19)13-21(20)26(29(15)18-8-9-32-14-18)25-22(27)11-16(12-23(25)28)6-7-24(30)31/h2-7,11-12,15,18,26H,8-10,13-14H2,1H3,(H,30,31)/b7-6+/t15-,18+,26+/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 437.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 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)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 147028993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).