2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide

C94H83Cl4F3N20O12 — CID 161376477

IUPAC2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C24H22ClN5O3.C24H24ClN5O3.C23H17ClF3N5O3.C23H20ClN5O3/c1-33-18-8-9-20(19(13-18)24(32)29-21-10-7-17(25)14-27-21)28-23(31)16-5-3-15(4-6-16)22(26)30-11-2-12-30;1-26-22(30(2)3)15-5-7-16(8-6-15)23(31)28-20-11-10-18(33-4)13-19(20)24(32)29-21-12-9-17(25)14-27-21;24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32;1-32-17-7-8-19(18(12-17)23(31)28-20-9-6-16(24)13-26-20)27-22(30)15-4-2-14(3-5-15)21(25)29-10-11-29/h3-10,13-14,26H,2,11-12H2,1H3,(H,28,31)(H,27,29,32);5-14H,1-4H3,(H,28,31)(H,27,29,32);1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34);2-9,12-13,25H,10-11H2,1H3,(H,27,30)(H,26,28,31)/b2*26-22-;28-20-;25-21-
InChIKeyVRDMZNOTVFMIAJ-YUXGZPLGSA-N
MW1883.63 g/mol
LogP17.13
Rot. Bonds24

About 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide

2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 161376477) has the molecular formula C94H83Cl4F3N20O12 and a molecular weight of 1883.63 g/mol. Its IUPAC name is 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID161376477
Molecular FormulaC94H83Cl4F3N20O12
Molecular Weight1883.63 g/mol
Exact Mass1880.52
IUPAC Name2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C24H22ClN5O3.C24H24ClN5O3.C23H17ClF3N5O3.C23H20ClN5O3/c1-33-18-8-9-20(19(13-18)24(32)29-21-10-7-17(25)14-27-21)28-23(31)16-5-3-15(4-6-16)22(26)30-11-2-12-30;1-26-22(30(2)3)15-5-7-16(8-6-15)23(31)28-20-11-10-18(33-4)13-19(20)24(32)29-21-12-9-17(25)14-27-21;24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32;1-32-17-7-8-19(18(12-17)23(31)28-20-9-6-16(24)13-26-20)27-22(30)15-4-2-14(3-5-15)21(25)29-10-11-29/h3-10,13-14,26H,2,11-12H2,1H3,(H,28,31)(H,27,29,32);5-14H,1-4H3,(H,28,31)(H,27,29,32);1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34);2-9,12-13,25H,10-11H2,1H3,(H,27,30)(H,26,28,31)/b2*26-22-;28-20-;25-21-
InChIKeyVRDMZNOTVFMIAJ-YUXGZPLGSA-N
XLogP17.13
TPSA417.69 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.63
LogP ≤ 517.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide with MolForge

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Related Compounds

Betrixaban
CID 10275777
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10298858
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(trifluoromethoxy)benzamide
CID 44565789
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-(piperidin-1-yl)benzamide
CID 44419109
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(2,2,2-trifluoroethoxy)benzamide
CID 44565790
4-(azetidine-1-carboximidoyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
CID 10116776
4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
CID 18727587
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloropyridin-2-yl)-5-(trifluoromethoxy)benzamide
CID 18727630
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloropyridin-2-yl)-5-(trifluoromethoxy)benzamide
CID 18727653
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(N'-methylcarbamimidoyl)benzamide
CID 18727959
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
CID 18728095
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
CID 18728097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 161376477) is 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide is C/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.
What is the InChIKey of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is VRDMZNOTVFMIAJ-YUXGZPLGSA-N. The full InChI is InChI=1S/C24H22ClN5O3.C24H24ClN5O3.C23H17ClF3N5O3.C23H20ClN5O3/c1-33-18-8-9-20(19(13-18)24(32)29-21-10-7-17(25)14-27-21)28-23(31)16-5-3-15(4-6-16)22(26)30-11-2-12-30;1-26-22(30(2)3)15-5-7-16(8-6-15)23(31)28-20-11-10-18(33-4)13-19(20)24(32)29-21-12-9-17(25)14-27-21;24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32;1-32-17-7-8-19(18(12-17)23(31)28-20-9-6-16(24)13-26-20)27-22(30)15-4-2-14(3-5-15)21(25)29-10-11-29/h3-10,13-14,26H,2,11-12H2,1H3,(H,28,31)(H,27,29,32);5-14H,1-4H3,(H,28,31)(H,27,29,32);1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34);2-9,12-13,25H,10-11H2,1H3,(H,27,30)(H,26,28,31)/b2*26-22-;28-20-;25-21-.
What are the key properties of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 1883.63 g/mol, XLogP of 17.13, 24 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 161376477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).