6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C30H32F2N2O2 — CID 134520953

IUPAC6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3CCC2)c(F)c1
InChIInChI=1S/C30H32F2N2O2/c1-20-6-9-26(28(32)16-20)27-5-2-4-21-17-23(35)8-10-25(21)30(27)22-7-11-29(33-18-22)36-24-12-15-34(19-24)14-3-13-31/h6-11,16-18,24,35H,2-5,12-15,19H2,1H3/t24-/m0/s1
InChIKeyNENRMAFMWPGNIX-DEOSSOPVSA-N
MW490.59 g/mol
LogP6.34
Rot. Bonds7

About 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134520953) has the molecular formula C30H32F2N2O2 and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID134520953
Molecular FormulaC30H32F2N2O2
Molecular Weight490.59 g/mol
Exact Mass490.24
IUPAC Name6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3CCC2)c(F)c1
InChIInChI=1S/C30H32F2N2O2/c1-20-6-9-26(28(32)16-20)27-5-2-4-21-17-23(35)8-10-25(21)30(27)22-7-11-29(33-18-22)36-24-12-15-34(19-24)14-3-13-31/h6-11,16-18,24,35H,2-5,12-15,19H2,1H3/t24-/m0/s1
InChIKeyNENRMAFMWPGNIX-DEOSSOPVSA-N
XLogP6.34
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

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Related Compounds

US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
4''-(6-Methoxypyridin-3-yl)biphenyl-3-ol
CID 46887511
5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 118014038
US10399939, Example 127
CID 129096609
US9714221, Example 108
CID 130232786
US9714221, Example 71
CID 130233192
US9714221, Example 82
CID 130233359
US11149031, Example 86
CID 134520899
US11149031, Example 252
CID 134520906
US11149031, Example 245
CID 134521044

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134520953) is 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Cc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3CCC2)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is NENRMAFMWPGNIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32F2N2O2/c1-20-6-9-26(28(32)16-20)27-5-2-4-21-17-23(35)8-10-25(21)30(27)22-7-11-29(33-18-22)36-24-12-15-34(19-24)14-3-13-31/h6-11,16-18,24,35H,2-5,12-15,19H2,1H3/t24-/m0/s1.
What are the key properties of 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 490.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylphenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 134520953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).