N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide

C24H22FN3O5 — CID 10204318

IUPACN-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide
SMILESCC(C)(C(N)=O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C24H22FN3O5/c1-24(2,23(26)30)15-6-5-14(18(25)10-15)12-28-21(29)17-4-3-9-27-22(17)33-16-7-8-19-20(11-16)32-13-31-19/h3-11H,12-13H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyDKTSNEHTARRFHK-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.43
Rot. Bonds7

About N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide

N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide (PubChem CID 10204318) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide
PubChem CID10204318
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide
SMILESCC(C)(C(N)=O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C24H22FN3O5/c1-24(2,23(26)30)15-6-5-14(18(25)10-15)12-28-21(29)17-4-3-9-27-22(17)33-16-7-8-19-20(11-16)32-13-31-19/h3-11H,12-13H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyDKTSNEHTARRFHK-UHFFFAOYSA-N
XLogP3.43
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide?
The IUPAC name of N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide (CID 10204318) is N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide is CC(C)(C(N)=O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide?
The InChIKey is DKTSNEHTARRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-24(2,23(26)30)15-6-5-14(18(25)10-15)12-28-21(29)17-4-3-9-27-22(17)33-16-7-8-19-20(11-16)32-13-31-19/h3-11H,12-13H2,1-2H3,(H2,26,30)(H,28,29).
What are the key properties of N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide?
N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 10204318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).