2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide

C23H17ClF3N5O3 — CID 18727653

IUPAC2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1
InChIInChI=1S/C23H17ClF3N5O3/c24-15-5-8-19(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/h1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b28-20-
InChIKeyNGWRPADEYWGSPI-RRAHZORUSA-N
MW503.87 g/mol
LogP4.78
Rot. Bonds6

About 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide

2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (PubChem CID 18727653) has the molecular formula C23H17ClF3N5O3 and a molecular weight of 503.87 g/mol. Its IUPAC name is 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
PubChem CID18727653
Molecular FormulaC23H17ClF3N5O3
Molecular Weight503.87 g/mol
Exact Mass503.10
IUPAC Name2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1
InChIInChI=1S/C23H17ClF3N5O3/c24-15-5-8-19(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/h1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b28-20-
InChIKeyNGWRPADEYWGSPI-RRAHZORUSA-N
XLogP4.78
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.87
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

Betrixaban
CID 10275777
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 10142203
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10298858
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-ethoxybenzamide
CID 18727844
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-methoxybenzamide
CID 18727846
1-(2-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenylcarbamoyl)-5-(N,N-dimethylcarbamimidoyl)phenyl)piperidine-4-carboxylic acid
CID 44419113
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)benzoyl]amino]-3-methoxybenzamide
CID 44449697
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-6-(2-oxo-1-pyridinyl)pyridine-3-carboxamide
CID 44449700
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-isopropoxybenzamide
CID 44565599
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-methoxybenzamide
CID 44565601
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide
CID 44565629

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (CID 18727653) is 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.
What is the InChIKey of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is NGWRPADEYWGSPI-RRAHZORUSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3/c24-15-5-8-19(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/h1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b28-20-.
What are the key properties of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 503.87 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18727653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).