[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H20F2N6O3 — CID 90298386

IUPAC[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ncc3c(n2)CCOC3)C1
InChIInChI=1S/C21H20F2N6O3/c22-21(23)6-9-28(19(30)15-3-1-2-4-17(15)29-25-7-8-26-29)12-18(21)32-20-24-11-14-13-31-10-5-16(14)27-20/h1-4,7-8,11,18H,5-6,9-10,12-13H2
InChIKeyAXSQRTFEFNRZDS-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.06
Rot. Bonds4

About [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90298386) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90298386
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ncc3c(n2)CCOC3)C1
InChIInChI=1S/C21H20F2N6O3/c22-21(23)6-9-28(19(30)15-3-1-2-4-17(15)29-25-7-8-26-29)12-18(21)32-20-24-11-14-13-31-10-5-16(14)27-20/h1-4,7-8,11,18H,5-6,9-10,12-13H2
InChIKeyAXSQRTFEFNRZDS-UHFFFAOYSA-N
XLogP2.06
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90298386) is [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ncc3c(n2)CCOC3)C1.
What is the InChIKey of [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AXSQRTFEFNRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c22-21(23)6-9-28(19(30)15-3-1-2-4-17(15)29-25-7-8-26-29)12-18(21)32-20-24-11-14-13-31-10-5-16(14)27-20/h1-4,7-8,11,18H,5-6,9-10,12-13H2.
What are the key properties of [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 442.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90298386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).