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

C30H29F5N2O3 — CID 134521099

IUPAC6-[4-(difluoromethoxy)-3-fluorophenyl]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)c(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H29F5N2O3/c31-12-2-13-37-14-11-20(17-37)39-27-10-6-19(16-36-27)28-21(18-5-9-26(24(32)15-18)40-30(34)35)3-1-4-23-22(28)7-8-25(38)29(23)33/h5-10,15-16,20,30,38H,1-4,11-14,17H2/t20-/m0/s1
InChIKeyPQQDYBRZVWHHRQ-FQEVSTJZSA-N
MW560.56 g/mol
LogP6.77
Rot. Bonds9

About 6-[4-(difluoromethoxy)-3-fluorophenyl]-1-fluoro-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]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134521099) has the molecular formula C30H29F5N2O3 and a molecular weight of 560.56 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)-3-fluorophenyl]-1-fluoro-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]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID134521099
Molecular FormulaC30H29F5N2O3
Molecular Weight560.56 g/mol
Exact Mass560.21
IUPAC Name6-[4-(difluoromethoxy)-3-fluorophenyl]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)c(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H29F5N2O3/c31-12-2-13-37-14-11-20(17-37)39-27-10-6-19(16-36-27)28-21(18-5-9-26(24(32)15-18)40-30(34)35)3-1-4-23-22(28)7-8-25(38)29(23)33/h5-10,15-16,20,30,38H,1-4,11-14,17H2/t20-/m0/s1
InChIKeyPQQDYBRZVWHHRQ-FQEVSTJZSA-N
XLogP6.77
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 56.77
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]-1-fluoro-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]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134521099) is 6-[4-(difluoromethoxy)-3-fluorophenyl]-1-fluoro-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]-1-fluoro-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]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1F)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]-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is PQQDYBRZVWHHRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29F5N2O3/c31-12-2-13-37-14-11-20(17-37)39-27-10-6-19(16-36-27)28-21(18-5-9-26(24(32)15-18)40-30(34)35)3-1-4-23-22(28)7-8-25(38)29(23)33/h5-10,15-16,20,30,38H,1-4,11-14,17H2/t20-/m0/s1.
What are the key properties of 6-[4-(difluoromethoxy)-3-fluorophenyl]-1-fluoro-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]-1-fluoro-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 560.56 g/mol, XLogP of 6.77, 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]-1-fluoro-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 134521099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).