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

C29H23FN6O5 — CID 10120190

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC(Oc1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C29H23FN6O5/c1-17(27-33-35-36-34-27)40-20-8-10-22(24(30)13-20)19-6-4-18(5-7-19)15-32-28(37)23-3-2-12-31-29(23)41-21-9-11-25-26(14-21)39-16-38-25/h2-14,17H,15-16H2,1H3,(H,32,37)(H,33,34,35,36)
InChIKeyYJRFNXYNOSSCJM-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.99
Rot. Bonds9

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

2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 10120190) has the molecular formula C29H23FN6O5 and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID10120190
Molecular FormulaC29H23FN6O5
Molecular Weight554.54 g/mol
Exact Mass554.17
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC(Oc1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C29H23FN6O5/c1-17(27-33-35-36-34-27)40-20-8-10-22(24(30)13-20)19-6-4-18(5-7-19)15-32-28(37)23-3-2-12-31-29(23)41-21-9-11-25-26(14-21)39-16-38-25/h2-14,17H,15-16H2,1H3,(H,32,37)(H,33,34,35,36)
InChIKeyYJRFNXYNOSSCJM-UHFFFAOYSA-N
XLogP4.99
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(+/-)-2-(Benzo[1,3]dioxol-5-yloxy)-N-{2-fluoro-4-[1-(1 H-tetrazol-5-yl)-ethoxy]-benzyl}-nicotinamide
CID 10116557
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
2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 10121573
2-[4-[[[2-(1,3-Benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid
CID 10160305
2-(Benzo[1,3]dioxol-5-yloxy)-5-fluoro-N-[2-fluoro-4-(pyridin-2-ylmethoxy)-benzyl]-nicotinamide
CID 10163497
2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide
CID 10164244
N-[[4-(1-amino-2-methyl-1-oxopropan-2-yl)-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide
CID 10204318
3-[4-[[[2-(1,3-Benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid
CID 10206414
2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 10206710
2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 10209510
Methyl 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]acetate
CID 10225108
2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[[2-fluoro-4-(pyridin-4-ylmethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 10228268

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 10120190) is 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide is CC(Oc1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is YJRFNXYNOSSCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O5/c1-17(27-33-35-36-34-27)40-20-8-10-22(24(30)13-20)19-6-4-18(5-7-19)15-32-28(37)23-3-2-12-31-29(23)41-21-9-11-25-26(14-21)39-16-38-25/h2-14,17H,15-16H2,1H3,(H,32,37)(H,33,34,35,36).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 554.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10120190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).