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

C52H51Cl2N11O9 — CID 159076741

IUPACN-(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
SMILESN#Cc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1.NC(=NO)c1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1
InChIInChI=1S/C26H27ClN6O5.C26H24ClN5O4/c27-16-6-10-20(29-13-16)30-26(36)23-22(18-12-15(24(28)32-37)5-9-19(18)38-23)31-25(35)14-3-7-17(8-4-14)33-11-1-2-21(33)34;27-17-6-10-21(29-14-17)30-26(35)24-23(19-12-15(13-28)3-9-20(19)36-24)31-25(34)16-4-7-18(8-5-16)32-11-1-2-22(32)33/h5-6,9-10,12-14,17,37H,1-4,7-8,11H2,(H2,28,32)(H,31,35)(H,29,30,36);3,6,9-10,12,14,16,18H,1-2,4-5,7-8,11H2,(H,31,34)(H,29,30,35)
InChIKeyKAIPBHOHGWXNHM-UHFFFAOYSA-N
MW1044.95 g/mol
LogP8.67
Rot. Bonds11

About 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

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 (PubChem CID 159076741) has the molecular formula C52H51Cl2N11O9 and a molecular weight of 1044.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159076741
Molecular FormulaC52H51Cl2N11O9
Molecular Weight1044.95 g/mol
Exact Mass1043.32
IUPAC NameN-(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
SMILESN#Cc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1.NC(=NO)c1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1
InChIInChI=1S/C26H27ClN6O5.C26H24ClN5O4/c27-16-6-10-20(29-13-16)30-26(36)23-22(18-12-15(24(28)32-37)5-9-19(18)38-23)31-25(35)14-3-7-17(8-4-14)33-11-1-2-21(33)34;27-17-6-10-21(29-14-17)30-26(35)24-23(19-12-15(13-28)3-9-20(19)36-24)31-25(34)16-4-7-18(8-5-16)32-11-1-2-22(32)33/h5-6,9-10,12-14,17,37H,1-4,7-8,11H2,(H2,28,32)(H,31,35)(H,29,30,36);3,6,9-10,12,14,16,18H,1-2,4-5,7-8,11H2,(H,31,34)(H,29,30,35)
InChIKeyKAIPBHOHGWXNHM-UHFFFAOYSA-N
XLogP8.67
TPSA291.48 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.95
LogP ≤ 58.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1.NC(=NO)c1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N4CCCC4=O)CC3)c2c1.
What is the InChIKey of 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?
The InChIKey is KAIPBHOHGWXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O5.C26H24ClN5O4/c27-16-6-10-20(29-13-16)30-26(36)23-22(18-12-15(24(28)32-37)5-9-19(18)38-23)31-25(35)14-3-7-17(8-4-14)33-11-1-2-21(33)34;27-17-6-10-21(29-14-17)30-26(35)24-23(19-12-15(13-28)3-9-20(19)36-24)31-25(34)16-4-7-18(8-5-16)32-11-1-2-22(32)33/h5-6,9-10,12-14,17,37H,1-4,7-8,11H2,(H2,28,32)(H,31,35)(H,29,30,36);3,6,9-10,12,14,16,18H,1-2,4-5,7-8,11H2,(H,31,34)(H,29,30,35).
What are the key properties of 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?
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 has a molecular weight of 1044.95 g/mol, XLogP of 8.67, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159076741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).