2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide

C25H21F2N5O5 — CID 10118297

IUPAC2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1nc([C@@H](C)Oc2ccc(CNC(=O)c3cc(F)cnc3Oc3ccc4c(c3)OCO4)c(F)c2)n[nH]1
InChIInChI=1S/C25H21F2N5O5/c1-13(23-30-14(2)31-32-23)36-17-4-3-15(20(27)8-17)10-28-24(33)19-7-16(26)11-29-25(19)37-18-5-6-21-22(9-18)35-12-34-21/h3-9,11,13H,10,12H2,1-2H3,(H,28,33)(H,30,31,32)/t13-/m1/s1
InChIKeyHTWZKYVGGDUNQF-CYBMUJFWSA-N
MW509.47 g/mol
LogP4.38
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide

2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 10118297) has the molecular formula C25H21F2N5O5 and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide
PubChem CID10118297
Molecular FormulaC25H21F2N5O5
Molecular Weight509.47 g/mol
Exact Mass509.15
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1nc([C@@H](C)Oc2ccc(CNC(=O)c3cc(F)cnc3Oc3ccc4c(c3)OCO4)c(F)c2)n[nH]1
InChIInChI=1S/C25H21F2N5O5/c1-13(23-30-14(2)31-32-23)36-17-4-3-15(20(27)8-17)10-28-24(33)19-7-16(26)11-29-25(19)37-18-5-6-21-22(9-18)35-12-34-21/h3-9,11,13H,10,12H2,1-2H3,(H,28,33)(H,30,31,32)/t13-/m1/s1
InChIKeyHTWZKYVGGDUNQF-CYBMUJFWSA-N
XLogP4.38
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide (CID 10118297) is 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide is Cc1nc([C@@H](C)Oc2ccc(CNC(=O)c3cc(F)cnc3Oc3ccc4c(c3)OCO4)c(F)c2)n[nH]1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is HTWZKYVGGDUNQF-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21F2N5O5/c1-13(23-30-14(2)31-32-23)36-17-4-3-15(20(27)8-17)10-28-24(33)19-7-16(26)11-29-25(19)37-18-5-6-21-22(9-18)35-12-34-21/h3-9,11,13H,10,12H2,1-2H3,(H,28,33)(H,30,31,32)/t13-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 509.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10118297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).