8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol

C28H28F2N2O2 — CID 134534051

IUPAC8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol
SMILESOc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccncc1F)CC2
InChIInChI=1S/C28H28F2N2O2/c29-12-1-14-32-15-11-23(18-32)34-22-7-3-20(4-8-22)28-25(24-10-13-31-17-27(24)30)9-5-19-2-6-21(33)16-26(19)28/h2-4,6-8,10,13,16-17,23,33H,1,5,9,11-12,14-15,18H2/t23-/m0/s1
InChIKeyUECYGJQUKXVBMW-QHCPKHFHSA-N
MW462.54 g/mol
LogP5.64
Rot. Bonds7

About 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol

8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol (PubChem CID 134534051) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol
PubChem CID134534051
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol
SMILESOc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccncc1F)CC2
InChIInChI=1S/C28H28F2N2O2/c29-12-1-14-32-15-11-23(18-32)34-22-7-3-20(4-8-22)28-25(24-10-13-31-17-27(24)30)9-5-19-2-6-21(33)16-26(19)28/h2-4,6-8,10,13,16-17,23,33H,1,5,9,11-12,14-15,18H2/t23-/m0/s1
InChIKeyUECYGJQUKXVBMW-QHCPKHFHSA-N
XLogP5.64
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol?
The IUPAC name of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol (CID 134534051) is 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol.
What is the SMILES notation for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol?
The canonical SMILES for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol is Oc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccncc1F)CC2.
What is the InChIKey of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol?
The InChIKey is UECYGJQUKXVBMW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-12-1-14-32-15-11-23(18-32)34-22-7-3-20(4-8-22)28-25(24-10-13-31-17-27(24)30)9-5-19-2-6-21(33)16-26(19)28/h2-4,6-8,10,13,16-17,23,33H,1,5,9,11-12,14-15,18H2/t23-/m0/s1.
What are the key properties of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol?
8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol has a molecular weight of 462.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(3-fluoro-4-pyridinyl)-5,6-dihydronaphthalen-2-ol is sourced from PubChem (CID 134534051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).