2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

C23H21F3N6O2 — CID 146047792

IUPAC2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4F)cn1
InChIInChI=1S/C23H21F3N6O2/c1-23(2,33)21-28-9-12(10-29-21)15-7-8-17-30-19-14(24)11-27-18(20(19)32(17)31-15)13-5-3-4-6-16(13)34-22(25)26/h3-10,14,18,22,27,33H,11H2,1-2H3
InChIKeyNBCFAXGOQXLEIX-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.72
Rot. Bonds5

About 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 146047792) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID146047792
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4F)cn1
InChIInChI=1S/C23H21F3N6O2/c1-23(2,33)21-28-9-12(10-29-21)15-7-8-17-30-19-14(24)11-27-18(20(19)32(17)31-15)13-5-3-4-6-16(13)34-22(25)26/h3-10,14,18,22,27,33H,11H2,1-2H3
InChIKeyNBCFAXGOQXLEIX-UHFFFAOYSA-N
XLogP3.72
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (CID 146047792) is 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4F)cn1.
What is the InChIKey of 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is NBCFAXGOQXLEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-23(2,33)21-28-9-12(10-29-21)15-7-8-17-30-19-14(24)11-27-18(20(19)32(17)31-15)13-5-3-4-6-16(13)34-22(25)26/h3-10,14,18,22,27,33H,11H2,1-2H3.
What are the key properties of 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 470.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 146047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).