6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C31H30F4N2O4 — CID 134520980

About 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 134520980) has the molecular formula C31H30F4N2O4 and a molecular weight of 570.58 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 134520980
• Molecular Formula: C31H30F4N2O4
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.21
• IUPAC Name: 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(OC(F)F)c(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
• InChI: InChI=1S/C31H30F4N2O4/c32-12-2-13-37-14-11-23(18-37)40-28-10-7-22(17-36-28)29-24(20-6-9-27(26(33)16-20)41-31(34)35)4-1-3-19-15-21(30(38)39)5-8-25(19)29/h5-10,15-17,23,31H,1-4,11-14,18H2,(H,38,39)/t23-/m0/s1
• InChIKey: MOPWQTQOWHCXAG-QHCPKHFHSA-N
• XLogP: 6.63
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 134520980) is 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(OC(F)F)c(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1.

What is the InChIKey of 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is MOPWQTQOWHCXAG-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30F4N2O4/c32-12-2-13-37-14-11-23(18-37)40-28-10-7-22(17-36-28)29-24(20-6-9-27(26(33)16-20)41-31(34)35)4-1-3-19-15-21(30(38)39)5-8-25(19)29/h5-10,15-17,23,31H,1-4,11-14,18H2,(H,38,39)/t23-/m0/s1.

What are the key properties of 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 570.58 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 134520980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).