2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C35H28FN3O6 — CID 10121573

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1
InChIInChI=1S/C35H28FN3O6/c1-42-30-7-3-2-5-27(30)33(40)39-20-23-10-14-26(29(36)17-23)24-11-8-22(9-12-24)19-38-34(41)28-6-4-16-37-35(28)45-25-13-15-31-32(18-25)44-21-43-31/h2-18H,19-21H2,1H3,(H,38,41)(H,39,40)
InChIKeyUAQSUUUBGWZIQF-UHFFFAOYSA-N
MW605.62 g/mol
LogP6.28
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide

2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 10121573) has the molecular formula C35H28FN3O6 and a molecular weight of 605.62 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID10121573
Molecular FormulaC35H28FN3O6
Molecular Weight605.62 g/mol
Exact Mass605.20
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1
InChIInChI=1S/C35H28FN3O6/c1-42-30-7-3-2-5-27(30)33(40)39-20-23-10-14-26(29(36)17-23)24-11-8-22(9-12-24)19-38-34(41)28-6-4-16-37-35(28)45-25-13-15-31-32(18-25)44-21-43-31/h2-18H,19-21H2,1H3,(H,38,41)(H,39,40)
InChIKeyUAQSUUUBGWZIQF-UHFFFAOYSA-N
XLogP6.28
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CP-671305
CID 9955578
5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(Pyridin-2-Yl)methyl]benzamide
CID 124160646
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
CID 135184899
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 135184908
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 135184938
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 135184946
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 135184968
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 135185001
(+/-)-2-[4-({[2-(Benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl)-3-fluoro-phenoxy]-propionic acid
CID 10161305
[4-({[2-(Benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl)-3-fluoro-phenoxy]-acetic acid
CID 9932920
1-[4-[[[2-(1,3-Benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10114810
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 10121573) is 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide is COc1ccccc1C(=O)NCc1ccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c(F)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is UAQSUUUBGWZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN3O6/c1-42-30-7-3-2-5-27(30)33(40)39-20-23-10-14-26(29(36)17-23)24-11-8-22(9-12-24)19-38-34(41)28-6-4-16-37-35(28)45-25-13-15-31-32(18-25)44-21-43-31/h2-18H,19-21H2,1H3,(H,38,41)(H,39,40).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10121573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).