9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol

C26H31F3N2O2 — CID 134445376

IUPAC9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol
SMILESCC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)nc1)CCCCC3O)C(O)CC1(CC1)C2
InChIInChI=1S/C26H31F3N2O2/c1-14(2)24-21-16(15-7-8-20(30-13-15)26(27,28)29)5-3-4-6-18(32)23(21)22-17(31-24)11-25(9-10-25)12-19(22)33/h7-8,13-14,16,18-19,32-33H,3-6,9-12H2,1-2H3
InChIKeyFBMJYRRZMCAZEU-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.12
Rot. Bonds2

About 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol

9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol (PubChem CID 134445376) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol.

Molecular Properties

Compound Name9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol
PubChem CID134445376
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol
SMILESCC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)nc1)CCCCC3O)C(O)CC1(CC1)C2
InChIInChI=1S/C26H31F3N2O2/c1-14(2)24-21-16(15-7-8-20(30-13-15)26(27,28)29)5-3-4-6-18(32)23(21)22-17(31-24)11-25(9-10-25)12-19(22)33/h7-8,13-14,16,18-19,32-33H,3-6,9-12H2,1-2H3
InChIKeyFBMJYRRZMCAZEU-UHFFFAOYSA-N
XLogP6.12
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol?
The IUPAC name of 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol (CID 134445376) is 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol.
What is the SMILES notation for 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol?
The canonical SMILES for 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol is CC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)nc1)CCCCC3O)C(O)CC1(CC1)C2.
What is the InChIKey of 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol?
The InChIKey is FBMJYRRZMCAZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-14(2)24-21-16(15-7-8-20(30-13-15)26(27,28)29)5-3-4-6-18(32)23(21)22-17(31-24)11-25(9-10-25)12-19(22)33/h7-8,13-14,16,18-19,32-33H,3-6,9-12H2,1-2H3.
What are the key properties of 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol?
9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol has a molecular weight of 460.54 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-11-[6-(trifluoromethyl)-3-pyridinyl]spiro[8-azatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-triene-5,1'-cyclopropane]-3,16-diol is sourced from PubChem (CID 134445376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).