(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate

C23H24ClN3O4 — CID 70925292

IUPAC(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCN(C)C1CCC(C(=O)Nc2c(C(=O)Oc3ccc(Cl)cn3)oc3ccccc23)CC1
InChIInChI=1S/C23H24ClN3O4/c1-27(2)16-10-7-14(8-11-16)22(28)26-20-17-5-3-4-6-18(17)30-21(20)23(29)31-19-12-9-15(24)13-25-19/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,26,28)
InChIKeyXPFFVFAPLIKOIX-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.76
Rot. Bonds5

About (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate

(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 70925292) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID70925292
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCN(C)C1CCC(C(=O)Nc2c(C(=O)Oc3ccc(Cl)cn3)oc3ccccc23)CC1
InChIInChI=1S/C23H24ClN3O4/c1-27(2)16-10-7-14(8-11-16)22(28)26-20-17-5-3-4-6-18(17)30-21(20)23(29)31-19-12-9-15(24)13-25-19/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,26,28)
InChIKeyXPFFVFAPLIKOIX-UHFFFAOYSA-N
XLogP4.76
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
CID 23062669
5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
CID 23062731
3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 10238043
tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride
CID 158398433
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
3-[(5-chloro-2-pyridinyl)-[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 68947197
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015
N-(3-chloro-4-fluorophenyl)-3-(cyclopropanecarbonylamino)-1-benzofuran-2-carboxamide
CID 7200191
tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride
CID 159683395
3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 10310512
3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride
CID 161193935
N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 11475123

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate (CID 70925292) is (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate is CN(C)C1CCC(C(=O)Nc2c(C(=O)Oc3ccc(Cl)cn3)oc3ccccc23)CC1.
What is the InChIKey of (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is XPFFVFAPLIKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-27(2)16-10-7-14(8-11-16)22(28)26-20-17-5-3-4-6-18(17)30-21(20)23(29)31-19-12-9-15(24)13-25-19/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,26,28).
What are the key properties of (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate?
(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 70925292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).