Betrixaban maleate

C27H26ClN5O7 — CID 16069304

IUPAC(Z)-but-2-enedioic acid;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide
SMILESCN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl.C(=C\C(=O)O)\C(=O)O
InChIInChI=1S/C23H22ClN5O3.C4H4O4/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;5-3(6)1-2-4(7)8/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDTSJEZCXVWQKCL-BTJKTKAUSA-N
MW568.00 g/mol
LogP—
Rot. Bonds9

About Betrixaban maleate

Betrixaban maleate (PubChem CID 16069304) has the molecular formula C27H26ClN5O7 and a molecular weight of 568.00 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide.

Molecular Properties

Compound NameBetrixaban maleate
PubChem CID16069304
Molecular FormulaC27H26ClN5O7
Molecular Weight568.00 g/mol
Exact Mass567.15
IUPAC Name(Z)-but-2-enedioic acid;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide
SMILESCN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl.C(=C\C(=O)O)\C(=O)O
InChIInChI=1S/C23H22ClN5O3.C4H4O4/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;5-3(6)1-2-4(7)8/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDTSJEZCXVWQKCL-BTJKTKAUSA-N
XLogP—
TPSA182.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity787

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Betrixaban
CID 10275777
2-[(2,4-Dichlorobenzoyl)amino]-5-(2-pyrimidinyloxy)-benzoic acid
CID 5289162
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 10142203
5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-(4-(2-oxopiperidin-1-yl)benzamido)benzamide
CID 10185995
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-chloro-2-pyridinyl)-3-[2-(dimethylamino)ethoxy]-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 44449734

Frequently Asked Questions

What is the IUPAC name of Betrixaban maleate?
The IUPAC name of Betrixaban maleate (CID 16069304) is (Z)-but-2-enedioic acid;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide.
What is the SMILES notation for Betrixaban maleate?
The canonical SMILES for Betrixaban maleate is CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl.C(=C\C(=O)O)\C(=O)O.
What is the InChIKey of Betrixaban maleate?
The InChIKey is DTSJEZCXVWQKCL-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H22ClN5O3.C4H4O4/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;5-3(6)1-2-4(7)8/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of Betrixaban maleate?
Betrixaban maleate has a molecular weight of 568.00 g/mol, XLogP of not available, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Betrixaban maleate is sourced from PubChem (CID 16069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).