5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C31H27F5N2O2 — CID 163262957

About 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262957) has the molecular formula C31H27F5N2O2 and a molecular weight of 554.56 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262957
• Molecular Formula: C31H27F5N2O2
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.20
• IUPAC Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ncc(F)cc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1
• InChI: InChI=1S/C31H27F5N2O2/c32-11-2-12-38-17-20(18-38)13-19-5-7-21(8-6-19)28-25-10-9-23(30(39)40)14-22(25)3-1-4-26(28)29-27(31(34,35)36)15-24(33)16-37-29/h5-10,13-16H,1-4,11-12,17-18H2,(H,39,40)
• InChIKey: HMNFDYKIBIQENK-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262957) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ncc(F)cc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1.

What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is HMNFDYKIBIQENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N2O2/c32-11-2-12-38-17-20(18-38)13-19-5-7-21(8-6-19)28-25-10-9-23(30(39)40)14-22(25)3-1-4-26(28)29-27(31(34,35)36)15-24(33)16-37-29/h5-10,13-16H,1-4,11-12,17-18H2,(H,39,40).

What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 554.56 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).