2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide

C28H27F2N3O4 — CID 122182190

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F
InChIInChI=1S/C28H27F2N3O4/c1-17-4-5-18(10-21(17)25(29)30)15-33-27(34)22-11-20(8-9-28(2,3)35)14-32-26(22)31-13-19-6-7-23-24(12-19)37-16-36-23/h4-7,10-12,14,25,35H,13,15-16H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyRNZLZCFOXVJREL-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.72
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide (PubChem CID 122182190) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide
PubChem CID122182190
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F
InChIInChI=1S/C28H27F2N3O4/c1-17-4-5-18(10-21(17)25(29)30)15-33-27(34)22-11-20(8-9-28(2,3)35)14-32-26(22)31-13-19-6-7-23-24(12-19)37-16-36-23/h4-7,10-12,14,25,35H,13,15-16H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyRNZLZCFOXVJREL-UHFFFAOYSA-N
XLogP4.72
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 122182189
6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-cyclopropylpyridine-3-carboxamide
CID 17445461
4-(2-Amino-5-(benzo[d][1,3]dioxol-5-yl)pyridin-3-yl)benzamide
CID 46230089
US10336775, Example 186
CID 118911222
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 2738865
3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879855
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,3-benzodioxole-5-carboxamide
CID 40148775
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 71897702
1-(1,3-Benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide
CID 164611759
N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]propanamide
CID 164624199
N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide
CID 164626018
N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 164626106

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide (CID 122182190) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide?
The InChIKey is RNZLZCFOXVJREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-17-4-5-18(10-21(17)25(29)30)15-33-27(34)22-11-20(8-9-28(2,3)35)14-32-26(22)31-13-19-6-7-23-24(12-19)37-16-36-23/h4-7,10-12,14,25,35H,13,15-16H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide is sourced from PubChem (CID 122182190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).