3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide

C26H29ClN4O4 — CID 23062669

IUPAC3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
SMILESCC(=O)N(C(C)C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1
InChIInChI=1S/C26H29ClN4O4/c1-15(2)31(16(3)32)19-11-8-17(9-12-19)25(33)30-23-20-6-4-5-7-21(20)35-24(23)26(34)29-22-13-10-18(27)14-28-22/h4-7,10,13-15,17,19H,8-9,11-12H2,1-3H3,(H,30,33)(H,28,29,34)
InChIKeyLRBPQALWNLDTDZ-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.49
Rot. Bonds6

About 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide

3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide (PubChem CID 23062669) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
PubChem CID23062669
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
SMILESCC(=O)N(C(C)C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1
InChIInChI=1S/C26H29ClN4O4/c1-15(2)31(16(3)32)19-11-8-17(9-12-19)25(33)30-23-20-6-4-5-7-21(20)35-24(23)26(34)29-22-13-10-18(27)14-28-22/h4-7,10,13-15,17,19H,8-9,11-12H2,1-3H3,(H,30,33)(H,28,29,34)
InChIKeyLRBPQALWNLDTDZ-UHFFFAOYSA-N
XLogP5.49
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
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]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015
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
5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
CID 23062731
(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate
CID 70925292
N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride
CID 23088716
N-(5-chloro-2-pyridinyl)-5-[(2-hydroxyacetyl)amino]-3-[[4-(methylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 142811992
N-(3-chloro-4-fluorophenyl)-3-(cyclopropanecarbonylamino)-1-benzofuran-2-carboxamide
CID 7200191
2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid
CID 10239489
3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 10238043
6-acetamido-N-(5-chloro-2-pyridinyl)-3-[(4-pyrrolidin-1-ylcyclohexanecarbonyl)amino]furo[3,2-b]pyridine-2-carboxamide
CID 10098337

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide (CID 23062669) is 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide is CC(=O)N(C(C)C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)CC1.
What is the InChIKey of 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide?
The InChIKey is LRBPQALWNLDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-15(2)31(16(3)32)19-11-8-17(9-12-19)25(33)30-23-20-6-4-5-7-21(20)35-24(23)26(34)29-22-13-10-18(27)14-28-22/h4-7,10,13-15,17,19H,8-9,11-12H2,1-3H3,(H,30,33)(H,28,29,34).
What are the key properties of 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide?
3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 23062669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).