5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride

C25H27Cl2N5O4 — CID 23062550

IUPAC5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.Nc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1
InChIInChI=1S/C25H26ClN5O4.ClH/c26-15-5-10-20(28-13-15)29-25(34)23-22(18-12-16(27)6-9-19(18)35-23)30-24(33)14-3-7-17(8-4-14)31-11-1-2-21(31)32;/h5-6,9-10,12-14,17H,1-4,7-8,11,27H2,(H,30,33)(H,28,29,34);1H
InChIKeyJSHSQVVQHATVGK-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.86
Rot. Bonds5

About 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride

5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 23062550) has the molecular formula C25H27Cl2N5O4 and a molecular weight of 532.43 g/mol. Its IUPAC name is 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID23062550
Molecular FormulaC25H27Cl2N5O4
Molecular Weight532.43 g/mol
Exact Mass531.14
IUPAC Name5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.Nc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1
InChIInChI=1S/C25H26ClN5O4.ClH/c26-15-5-10-20(28-13-15)29-25(34)23-22(18-12-16(27)6-9-19(18)35-23)30-24(33)14-3-7-17(8-4-14)31-11-1-2-21(31)32;/h5-6,9-10,12-14,17H,1-4,7-8,11,27H2,(H,30,33)(H,28,29,34);1H
InChIKeyJSHSQVVQHATVGK-UHFFFAOYSA-N
XLogP4.86
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride (CID 23062550) is 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride is Cl.Nc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1.
What is the InChIKey of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is JSHSQVVQHATVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4.ClH/c26-15-5-10-20(28-13-15)29-25(34)23-22(18-12-16(27)6-9-19(18)35-23)30-24(33)14-3-7-17(8-4-14)31-11-1-2-21(31)32;/h5-6,9-10,12-14,17H,1-4,7-8,11,27H2,(H,30,33)(H,28,29,34);1H.
What are the key properties of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride?
5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 532.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 23062550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).