2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide

C22H19F3N6O3 — CID 137405254

IUPAC2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide
SMILESCn1cc(-c2cnc3c(c2)ncn3Cc2ccc3c(c2)OCC(CNC(=O)C(F)(F)F)O3)cn1
InChIInChI=1S/C22H19F3N6O3/c1-30-10-15(7-29-30)14-5-17-20(26-6-14)31(12-28-17)9-13-2-3-18-19(4-13)33-11-16(34-18)8-27-21(32)22(23,24)25/h2-7,10,12,16H,8-9,11H2,1H3,(H,27,32)
InChIKeyZIYZSFCEEFKRMV-UHFFFAOYSA-N
MW472.43 g/mol
LogP2.70
Rot. Bonds5

About 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide

2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide (PubChem CID 137405254) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide
PubChem CID137405254
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide
SMILESCn1cc(-c2cnc3c(c2)ncn3Cc2ccc3c(c2)OCC(CNC(=O)C(F)(F)F)O3)cn1
InChIInChI=1S/C22H19F3N6O3/c1-30-10-15(7-29-30)14-5-17-20(26-6-14)31(12-28-17)9-13-2-3-18-19(4-13)33-11-16(34-18)8-27-21(32)22(23,24)25/h2-7,10,12,16H,8-9,11H2,1H3,(H,27,32)
InChIKeyZIYZSFCEEFKRMV-UHFFFAOYSA-N
XLogP2.70
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide (CID 137405254) is 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide is Cn1cc(-c2cnc3c(c2)ncn3Cc2ccc3c(c2)OCC(CNC(=O)C(F)(F)F)O3)cn1.
What is the InChIKey of 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide?
The InChIKey is ZIYZSFCEEFKRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-30-10-15(7-29-30)14-5-17-20(26-6-14)31(12-28-17)9-13-2-3-18-19(4-13)33-11-16(34-18)8-27-21(32)22(23,24)25/h2-7,10,12,16H,8-9,11H2,1H3,(H,27,32).
What are the key properties of 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide has a molecular weight of 472.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]acetamide is sourced from PubChem (CID 137405254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).