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

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

6-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 137194216) has the molecular formula C33H38F2N2O2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 6-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name	6-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID	137194216
Molecular Formula	C33H38F2N2O2
Molecular Weight	532.68 g/mol
Exact Mass	532.29
IUPAC Name	6-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILES	CC(C)(C)c1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc(F)n1
InChI	InChI=1S/C33H38F2N2O2/c1-33(2,3)30-19-24(20-31(35)36-30)28-7-4-6-23-18-25(38)10-13-29(23)32(28)22-8-11-26(12-9-22)39-27-14-17-37(21-27)16-5-15-34/h8-13,18-20,27,38H,4-7,14-17,21H2,1-3H3/t27-/m0/s1
InChIKey	RXZDGXJRVUQORH-MHZLTWQESA-N
XLogP	7.33
TPSA	45.59 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butyl-6-fluoro-4-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-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 137194216) is 6-(2-tert-butyl-6-fluoro-4-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-(2-tert-butyl-6-fluoro-4-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-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CC(C)(C)c1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc(F)n1.

What is the InChIKey of 6-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is RXZDGXJRVUQORH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H38F2N2O2/c1-33(2,3)30-19-24(20-31(35)36-30)28-7-4-6-23-18-25(38)10-13-29(23)32(28)22-8-11-26(12-9-22)39-27-14-17-37(21-27)16-5-15-34/h8-13,18-20,27,38H,4-7,14-17,21H2,1-3H3/t27-/m0/s1.

What are the key properties of 6-(2-tert-butyl-6-fluoro-4-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(2-tert-butyl-6-fluoro-4-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 532.68 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-tert-butyl-6-fluoro-4-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 137194216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).