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

C30H32F3N3O3 — CID 134520990

IUPAC6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCOc1ccc(C2=C(c3cnc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3CCC2)c(F)c1F
InChIInChI=1S/C30H32F3N3O3/c1-2-38-26-10-9-25(28(32)29(26)33)24-6-3-5-19-15-21(37)7-8-23(19)27(24)20-16-34-30(35-17-20)39-22-11-14-36(18-22)13-4-12-31/h7-10,15-17,22,37H,2-6,11-14,18H2,1H3/t22-/m0/s1
InChIKeyMZANDHNDIRFPST-QFIPXVFZSA-N
MW539.60 g/mol
LogP5.97
Rot. Bonds9

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

6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134520990) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID134520990
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCOc1ccc(C2=C(c3cnc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3CCC2)c(F)c1F
InChIInChI=1S/C30H32F3N3O3/c1-2-38-26-10-9-25(28(32)29(26)33)24-6-3-5-19-15-21(37)7-8-23(19)27(24)20-16-34-30(35-17-20)39-22-11-14-36(18-22)13-4-12-31/h7-10,15-17,22,37H,2-6,11-14,18H2,1H3/t22-/m0/s1
InChIKeyMZANDHNDIRFPST-QFIPXVFZSA-N
XLogP5.97
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134520990) is 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCOc1ccc(C2=C(c3cnc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3CCC2)c(F)c1F.
What is the InChIKey of 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is MZANDHNDIRFPST-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-2-38-26-10-9-25(28(32)29(26)33)24-6-3-5-19-15-21(37)7-8-23(19)27(24)20-16-34-30(35-17-20)39-22-11-14-36(18-22)13-4-12-31/h7-10,15-17,22,37H,2-6,11-14,18H2,1H3/t22-/m0/s1.
What are the key properties of 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 539.60 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2,3-difluorophenyl)-5-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 134520990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).