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

C30H25FN6O4 — CID 10209510

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)(c1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C30H25FN6O4/c1-30(2,29-34-36-37-35-29)20-9-11-22(24(31)14-20)19-7-5-18(6-8-19)16-33-27(38)23-4-3-13-32-28(23)41-21-10-12-25-26(15-21)40-17-39-25/h3-15H,16-17H2,1-2H3,(H,33,38)(H,34,35,36,37)
InChIKeyVCTVZCMXIUOJIC-UHFFFAOYSA-N
MW552.57 g/mol
LogP5.18
Rot. Bonds8

About 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

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 (PubChem CID 10209510) has the molecular formula C30H25FN6O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID10209510
Molecular FormulaC30H25FN6O4
Molecular Weight552.57 g/mol
Exact Mass552.19
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)(c1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C30H25FN6O4/c1-30(2,29-34-36-37-35-29)20-9-11-22(24(31)14-20)19-7-5-18(6-8-19)16-33-27(38)23-4-3-13-32-28(23)41-21-10-12-25-26(15-21)40-17-39-25/h3-15H,16-17H2,1-2H3,(H,33,38)(H,34,35,36,37)
InChIKeyVCTVZCMXIUOJIC-UHFFFAOYSA-N
XLogP5.18
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 55.18
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)-N-[[4-[2-fluoro-4-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc(-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-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is VCTVZCMXIUOJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O4/c1-30(2,29-34-36-37-35-29)20-9-11-22(24(31)14-20)19-7-5-18(6-8-19)16-33-27(38)23-4-3-13-32-28(23)41-21-10-12-25-26(15-21)40-17-39-25/h3-15H,16-17H2,1-2H3,(H,33,38)(H,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 552.57 g/mol, XLogP of 5.18, 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)-N-[[4-[2-fluoro-4-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10209510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).