4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol

C82H81F3N8O11 — CID 160815014

IUPAC4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1ccc1[nH]ncc21.CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cn2)Oc2cc(O)ccc21.CC1=C(c2cccc(O)c2)C(c2cnc(OCCN3CC(CF)C3)cn2)Oc2cc(O)ccc21
InChIInChI=1S/C29H28FN3O3.C27H27FN2O4.C26H26FN3O4/c1-18-24-10-11-26-25(15-31-32-26)29(24)36-28(27(18)20-2-6-22(34)7-3-20)21-4-8-23(9-5-21)35-13-12-33-16-19(14-30)17-33;1-17-23-7-5-21(32)12-25(23)34-27(26(17)19-3-2-4-20(31)11-19)24-8-6-22(14-29-24)33-10-9-30-15-18(13-28)16-30;1-16-21-6-5-20(32)10-23(21)34-26(25(16)18-3-2-4-19(31)9-18)22-12-29-24(13-28-22)33-8-7-30-14-17(11-27)15-30/h2-11,15,19,28,34H,12-14,16-17H2,1H3,(H,31,32);2-8,11-12,14,18,27,31-32H,9-10,13,15-16H2,1H3;2-6,9-10,12-13,17,26,31-32H,7-8,11,14-15H2,1H3
InChIKeySEUDBTJORYUZQA-UHFFFAOYSA-N
MW1411.59 g/mol
LogP14.68
Rot. Bonds21

About 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol

4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (PubChem CID 160815014) has the molecular formula C82H81F3N8O11 and a molecular weight of 1411.59 g/mol. Its IUPAC name is 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.

Molecular Properties

Compound Name4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
PubChem CID160815014
Molecular FormulaC82H81F3N8O11
Molecular Weight1411.59 g/mol
Exact Mass1410.60
IUPAC Name4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1ccc1[nH]ncc21.CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cn2)Oc2cc(O)ccc21.CC1=C(c2cccc(O)c2)C(c2cnc(OCCN3CC(CF)C3)cn2)Oc2cc(O)ccc21
InChIInChI=1S/C29H28FN3O3.C27H27FN2O4.C26H26FN3O4/c1-18-24-10-11-26-25(15-31-32-26)29(24)36-28(27(18)20-2-6-22(34)7-3-20)21-4-8-23(9-5-21)35-13-12-33-16-19(14-30)17-33;1-17-23-7-5-21(32)12-25(23)34-27(26(17)19-3-2-4-20(31)11-19)24-8-6-22(14-29-24)33-10-9-30-15-18(13-28)16-30;1-16-21-6-5-20(32)10-23(21)34-26(25(16)18-3-2-4-19(31)9-18)22-12-29-24(13-28-22)33-8-7-30-14-17(11-27)15-30/h2-11,15,19,28,34H,12-14,16-17H2,1H3,(H,31,32);2-8,11-12,14,18,27,31-32H,9-10,13,15-16H2,1H3;2-6,9-10,12-13,17,26,31-32H,7-8,11,14-15H2,1H3
InChIKeySEUDBTJORYUZQA-UHFFFAOYSA-N
XLogP14.68
TPSA233.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.59
LogP ≤ 514.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The IUPAC name of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (CID 160815014) is 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.
What is the SMILES notation for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The canonical SMILES for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1ccc1[nH]ncc21.CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cn2)Oc2cc(O)ccc21.CC1=C(c2cccc(O)c2)C(c2cnc(OCCN3CC(CF)C3)cn2)Oc2cc(O)ccc21.
What is the InChIKey of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The InChIKey is SEUDBTJORYUZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3.C27H27FN2O4.C26H26FN3O4/c1-18-24-10-11-26-25(15-31-32-26)29(24)36-28(27(18)20-2-6-22(34)7-3-20)21-4-8-23(9-5-21)35-13-12-33-16-19(14-30)17-33;1-17-23-7-5-21(32)12-25(23)34-27(26(17)19-3-2-4-20(31)11-19)24-8-6-22(14-29-24)33-10-9-30-15-18(13-28)16-30;1-16-21-6-5-20(32)10-23(21)34-26(25(16)18-3-2-4-19(31)9-18)22-12-29-24(13-28-22)33-8-7-30-14-17(11-27)15-30/h2-11,15,19,28,34H,12-14,16-17H2,1H3,(H,31,32);2-8,11-12,14,18,27,31-32H,9-10,13,15-16H2,1H3;2-6,9-10,12-13,17,26,31-32H,7-8,11,14-15H2,1H3.
What are the key properties of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol has a molecular weight of 1411.59 g/mol, XLogP of 14.68, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is sourced from PubChem (CID 160815014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).