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

C30H31F3N2O3 — CID 130232376

IUPAC6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(OC(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31F3N2O3/c31-14-2-15-35-16-13-25(19-35)37-24-9-5-20(6-10-24)29-26(22-7-12-28(34-18-22)38-30(32)33)4-1-3-21-17-23(36)8-11-27(21)29/h5-12,17-18,25,30,36H,1-4,13-16,19H2/t25-/m0/s1
InChIKeyYCAVWZKBLKAGGX-VWLOTQADSA-N
MW524.58 g/mol
LogP6.50
Rot. Bonds9

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

6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232376) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232376
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Name6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(OC(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31F3N2O3/c31-14-2-15-35-16-13-25(19-35)37-24-9-5-20(6-10-24)29-26(22-7-12-28(34-18-22)38-30(32)33)4-1-3-21-17-23(36)8-11-27(21)29/h5-12,17-18,25,30,36H,1-4,13-16,19H2/t25-/m0/s1
InChIKeyYCAVWZKBLKAGGX-VWLOTQADSA-N
XLogP6.50
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 130232819
CID 130232819
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CID 46887511
CID 46887511
CID 155556316
CID 155556316
CID 618564
CID 618564
CID 10386162
CID 10386162
CID 10636646
CID 10636646
CID 10636647
CID 10636647
CID 44281910
CID 44281910
CID 57404021
CID 57404021
CID 118014038
CID 118014038
CID 129096609
CID 129096609

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232376) is 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc(OC(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is YCAVWZKBLKAGGX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c31-14-2-15-35-16-13-25(19-35)37-24-9-5-20(6-10-24)29-26(22-7-12-28(34-18-22)38-30(32)33)4-1-3-21-17-23(36)8-11-27(21)29/h5-12,17-18,25,30,36H,1-4,13-16,19H2/t25-/m0/s1.
What are the key properties of 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 524.58 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethoxy)-3-pyridinyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).