6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide

C29H38FN5O2 — CID 58358514

IUPAC6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide
SMILESCN(C)CCCN(C)c1cccc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1
InChIInChI=1S/C29H38FN5O2/c1-34(2)11-6-12-35(3)25-10-5-9-24(31-25)27(37)33-29-17-20-13-21(18-29)16-28(15-20,19-29)32-26(36)22-7-4-8-23(30)14-22/h4-5,7-10,14,20-21H,6,11-13,15-19H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyLVCIIVCILOCKAF-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.86
Rot. Bonds9

About 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide

6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide (PubChem CID 58358514) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide
PubChem CID58358514
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC Name6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide
SMILESCN(C)CCCN(C)c1cccc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1
InChIInChI=1S/C29H38FN5O2/c1-34(2)11-6-12-35(3)25-10-5-9-24(31-25)27(37)33-29-17-20-13-21(18-29)16-28(15-20,19-29)32-26(36)22-7-4-8-23(30)14-22/h4-5,7-10,14,20-21H,6,11-13,15-19H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyLVCIIVCILOCKAF-UHFFFAOYSA-N
XLogP3.86
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-2-carboxamide
CID 58358635
N-[3-[(3-cyanobenzoyl)amino]-1-adamantyl]-6-methylpyridine-2-carboxamide
CID 44633442
N-(3-amino-1-adamantyl)-6-fluoropyridine-2-carboxamide
CID 67480683
N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide
CID 58358596
N-[3-[2-(6-fluoro-2-pyridinyl)-2-oxoethyl]-1-adamantyl]-6-methylpyridine-2-carboxamide
CID 58358675
N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1-adamantyl]-6-methylpyridine-2-carboxamide
CID 53327244
4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide
CID 68800861
1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]-1-adamantyl]pyrazole-3-carboxamide
CID 44633202
6-methyl-N-[3-(propylcarbamoylamino)-1-adamantyl]pyridine-2-carboxamide
CID 53327007
2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate
CID 67323386
N-[3-[[2-(3-chlorophenyl)-2-oxoethyl]carbamoyl]-1-adamantyl]-6-methylpyridine-2-carboxamide
CID 67341856
N-[3-[(4-bromopyridine-2-carbonyl)amino]-1-adamantyl]-6-methylpyridine-2-carboxamide
CID 58358628

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide (CID 58358514) is 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide is CN(C)CCCN(C)c1cccc(C(=O)NC23CC4CC(CC(NC(=O)c5cccc(F)c5)(C4)C2)C3)n1.
What is the InChIKey of 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide?
The InChIKey is LVCIIVCILOCKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-34(2)11-6-12-35(3)25-10-5-9-24(31-25)27(37)33-29-17-20-13-21(18-29)16-28(15-20,19-29)32-26(36)22-7-4-8-23(30)14-22/h4-5,7-10,14,20-21H,6,11-13,15-19H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide?
6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl-methylamino]-N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]pyridine-2-carboxamide is sourced from PubChem (CID 58358514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).