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

C31H29F5N2O2 — CID 163262784

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ncc(F)cc1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C31H29F5N2O2/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/h5-10,14-16,20H,1-4,11-13,17-18H2,(H,39,40)
InChIKeyLRCAORQTJMGCBR-UHFFFAOYSA-N
MW556.58 g/mol
LogP7.07
Rot. Bonds8

About 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]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-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262784) has the molecular formula C31H29F5N2O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262784
Molecular FormulaC31H29F5N2O2
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ncc(F)cc1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C31H29F5N2O2/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/h5-10,14-16,20H,1-4,11-13,17-18H2,(H,39,40)
InChIKeyLRCAORQTJMGCBR-UHFFFAOYSA-N
XLogP7.07
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]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-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262784) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]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-yl]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-yl]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(CC2CN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is LRCAORQTJMGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N2O2/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/h5-10,14-16,20H,1-4,11-13,17-18H2,(H,39,40).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]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-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 556.58 g/mol, XLogP of 7.07, 8 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-yl]methyl]phenyl]-6-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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