2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid

C26H27ClN4O6 — CID 10239489

IUPAC2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCOCC4)CC3)c2c1
InChIInChI=1S/C26H27ClN4O6/c27-17-4-8-21(28-14-17)29-25(33)23-22(19-13-16(26(34)35)3-7-20(19)37-23)30-24(32)15-1-5-18(6-2-15)31-9-11-36-12-10-31/h3-4,7-8,13-15,18H,1-2,5-6,9-12H2,(H,30,32)(H,34,35)(H,28,29,33)
InChIKeyPMHRLALOKAJPOY-UHFFFAOYSA-N
MW526.98 g/mol
LogP4.26
Rot. Bonds6

About 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid

2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid (PubChem CID 10239489) has the molecular formula C26H27ClN4O6 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid
PubChem CID10239489
Molecular FormulaC26H27ClN4O6
Molecular Weight526.98 g/mol
Exact Mass526.16
IUPAC Name2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCOCC4)CC3)c2c1
InChIInChI=1S/C26H27ClN4O6/c27-17-4-8-21(28-14-17)29-25(33)23-22(19-13-16(26(34)35)3-7-20(19)37-23)30-24(32)15-1-5-18(6-2-15)31-9-11-36-12-10-31/h3-4,7-8,13-15,18H,1-2,5-6,9-12H2,(H,30,32)(H,34,35)(H,28,29,33)
InChIKeyPMHRLALOKAJPOY-UHFFFAOYSA-N
XLogP4.26
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride
CID 23062550
6-acetamido-N-(5-chloro-2-pyridinyl)-3-[(4-pyrrolidin-1-ylcyclohexanecarbonyl)amino]furo[3,2-b]pyridine-2-carboxamide
CID 10098337
N-(5-chloro-2-pyridinyl)-5-cyano-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;N-(5-chloro-2-pyridinyl)-5-(N'-hydroxycarbamimidoyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 159076741
2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-5-carboxylic acid
CID 10392551
6-acetamido-N-(5-chloro-2-pyridinyl)-3-[[(1S)-4-pyrrolidin-1-ylcycloheptanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide
CID 142922485
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
3-amino-2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-5-carboxylic acid
CID 23062593
5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
CID 23062731
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015
N-(5-chloro-2-pyridinyl)-5-[(2-hydroxyacetyl)amino]-3-[[4-(methylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 142811992
methyl 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-6-carboxylate
CID 10415296
N-(5-chloro-2-pyridinyl)-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;molecular hydrogen
CID 159376707

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid (CID 10239489) is 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid is O=C(O)c1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCOCC4)CC3)c2c1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid?
The InChIKey is PMHRLALOKAJPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6/c27-17-4-8-21(28-14-17)29-25(33)23-22(19-13-16(26(34)35)3-7-20(19)37-23)30-24(32)15-1-5-18(6-2-15)31-9-11-36-12-10-31/h3-4,7-8,13-15,18H,1-2,5-6,9-12H2,(H,30,32)(H,34,35)(H,28,29,33).
What are the key properties of 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid?
2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid has a molecular weight of 526.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(4-morpholin-4-ylcyclohexanecarbonyl)amino]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 10239489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).