3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

C51H51BrN8O6 — CID 158282571

IUPAC3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESO=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(CBr)c2ccccc12.O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12
InChIInChI=1S/C27H27N5O3.C24H24BrN3O3/c33-26(23-9-8-20(18-32-14-4-13-30-32)21-5-1-2-6-22(21)23)31-24-7-3-12-28-25(24)27(34)29-17-19-10-15-35-16-11-19;25-14-17-7-8-20(19-5-2-1-4-18(17)19)23(29)28-21-6-3-11-26-22(21)24(30)27-15-16-9-12-31-13-10-16/h1-9,12-14,19H,10-11,15-18H2,(H,29,34)(H,31,33);1-8,11,16H,9-10,12-15H2,(H,27,30)(H,28,29)
InChIKeyGKJSIHISYIHXBJ-UHFFFAOYSA-N
MW951.92 g/mol
LogP8.43
Rot. Bonds13

About 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 158282571) has the molecular formula C51H51BrN8O6 and a molecular weight of 951.92 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
PubChem CID158282571
Molecular FormulaC51H51BrN8O6
Molecular Weight951.92 g/mol
Exact Mass950.31
IUPAC Name3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESO=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(CBr)c2ccccc12.O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12
InChIInChI=1S/C27H27N5O3.C24H24BrN3O3/c33-26(23-9-8-20(18-32-14-4-13-30-32)21-5-1-2-6-22(21)23)31-24-7-3-12-28-25(24)27(34)29-17-19-10-15-35-16-11-19;25-14-17-7-8-20(19-5-2-1-4-18(17)19)23(29)28-21-6-3-11-26-22(21)24(30)27-15-16-9-12-31-13-10-16/h1-9,12-14,19H,10-11,15-18H2,(H,29,34)(H,31,33);1-8,11,16H,9-10,12-15H2,(H,27,30)(H,28,29)
InChIKeyGKJSIHISYIHXBJ-UHFFFAOYSA-N
XLogP8.43
TPSA178.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.92
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide with MolForge

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Related Compounds

N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 58973420
N-(oxan-4-ylmethyl)-3-[[4-(tetrazol-2-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 58973457
3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid
CID 162066010
[4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]carbamic acid
CID 69366219
N-[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]-1H-indole-3-carboxamide
CID 16735447
3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 158402465
N-(cyclobutylmethyl)-3-[[4-[[4-(trifluoromethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 16735933
N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 16736362
3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyrazine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyrazine-2-carboxamide
CID 159712306
2-hydroxyethyl 4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylate;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid
CID 159936141
3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide
CID 16737325
6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 143467811

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (CID 158282571) is 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(CBr)c2ccccc12.O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12.
What is the InChIKey of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is GKJSIHISYIHXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3.C24H24BrN3O3/c33-26(23-9-8-20(18-32-14-4-13-30-32)21-5-1-2-6-22(21)23)31-24-7-3-12-28-25(24)27(34)29-17-19-10-15-35-16-11-19;25-14-17-7-8-20(19-5-2-1-4-18(17)19)23(29)28-21-6-3-11-26-22(21)24(30)27-15-16-9-12-31-13-10-16/h1-9,12-14,19H,10-11,15-18H2,(H,29,34)(H,31,33);1-8,11,16H,9-10,12-15H2,(H,27,30)(H,28,29).
What are the key properties of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 951.92 g/mol, XLogP of 8.43, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-(oxan-4-ylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 158282571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).