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

C30H30F4N2O3 — CID 134521125

IUPAC6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(OC(F)F)c(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H30F4N2O3/c31-12-2-13-36-14-11-23(18-36)38-28-10-6-21(17-35-28)29-24(4-1-3-19-15-22(37)7-8-25(19)29)20-5-9-27(26(32)16-20)39-30(33)34/h5-10,15-17,23,30,37H,1-4,11-14,18H2/t23-/m0/s1
InChIKeyDBPDMYBGYCNEMH-QHCPKHFHSA-N
MW542.57 g/mol
LogP6.64
Rot. Bonds9

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

6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134521125) has the molecular formula C30H30F4N2O3 and a molecular weight of 542.57 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]annulen-2-ol.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID134521125
Molecular FormulaC30H30F4N2O3
Molecular Weight542.57 g/mol
Exact Mass542.22
IUPAC Name6-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(OC(F)F)c(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H30F4N2O3/c31-12-2-13-36-14-11-23(18-36)38-28-10-6-21(17-35-28)29-24(4-1-3-19-15-22(37)7-8-25(19)29)20-5-9-27(26(32)16-20)39-30(33)34/h5-10,15-17,23,30,37H,1-4,11-14,18H2/t23-/m0/s1
InChIKeyDBPDMYBGYCNEMH-QHCPKHFHSA-N
XLogP6.64
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]annulen-2-ol?
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]annulen-2-ol (CID 134521125) is 6-[4-(difluoromethoxy)-3-fluorophenyl]-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-[4-(difluoromethoxy)-3-fluorophenyl]-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-[4-(difluoromethoxy)-3-fluorophenyl]-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(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]annulen-2-ol?
The InChIKey is DBPDMYBGYCNEMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30F4N2O3/c31-12-2-13-36-14-11-23(18-36)38-28-10-6-21(17-35-28)29-24(4-1-3-19-15-22(37)7-8-25(19)29)20-5-9-27(26(32)16-20)39-30(33)34/h5-10,15-17,23,30,37H,1-4,11-14,18H2/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]annulen-2-ol?
6-[4-(difluoromethoxy)-3-fluorophenyl]-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 542.57 g/mol, XLogP of 6.64, 9 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]annulen-2-ol is sourced from PubChem (CID 134521125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).