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

C30H29F5N2O2 — CID 130232790

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H29F5N2O2/c31-14-2-15-37-16-13-23(18-37)39-22-8-5-19(6-9-22)28-24-10-7-21(38)17-20(24)3-1-4-25(28)26-11-12-27(30(33,34)35)36-29(26)32/h5-12,17,23,38H,1-4,13-16,18H2/t23-/m0/s1
InChIKeyIOIQRTZWGHKEST-QHCPKHFHSA-N
MW544.56 g/mol
LogP7.05
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232790) has the molecular formula C30H29F5N2O2 and a molecular weight of 544.56 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232790
Molecular FormulaC30H29F5N2O2
Molecular Weight544.56 g/mol
Exact Mass544.21
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H29F5N2O2/c31-14-2-15-37-16-13-23(18-37)39-22-8-5-19(6-9-22)28-24-10-7-21(38)17-20(24)3-1-4-25(28)26-11-12-27(30(33,34)35)36-29(26)32/h5-12,17,23,38H,1-4,13-16,18H2/t23-/m0/s1
InChIKeyIOIQRTZWGHKEST-QHCPKHFHSA-N
XLogP7.05
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232790) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is IOIQRTZWGHKEST-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29F5N2O2/c31-14-2-15-37-16-13-23(18-37)39-22-8-5-19(6-9-22)28-24-10-7-21(38)17-20(24)3-1-4-25(28)26-11-12-27(30(33,34)35)36-29(26)32/h5-12,17,23,38H,1-4,13-16,18H2/t23-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 544.56 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).