5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

C24H22Cl2FN5O3 — CID 18727821

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H22Cl2FN5O3/c1-28-22(32(2)3)13-5-7-16(18(27)9-13)23(33)31-21-17(10-15(26)11-19(21)35-4)24(34)30-20-8-6-14(25)12-29-20/h5-12H,1-4H3,(H,31,33)(H,29,30,34)/b28-22-
InChIKeyLCMHYLRQELTJJK-SLMZUGIISA-N
MW518.38 g/mol
LogP4.98
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 18727821) has the molecular formula C24H22Cl2FN5O3 and a molecular weight of 518.38 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
PubChem CID18727821
Molecular FormulaC24H22Cl2FN5O3
Molecular Weight518.38 g/mol
Exact Mass517.11
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H22Cl2FN5O3/c1-28-22(32(2)3)13-5-7-16(18(27)9-13)23(33)31-21-17(10-15(26)11-19(21)35-4)24(34)30-20-8-6-14(25)12-29-20/h5-12H,1-4H3,(H,31,33)(H,29,30,34)/b28-22-
InChIKeyLCMHYLRQELTJJK-SLMZUGIISA-N
XLogP4.98
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (CID 18727821) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is C/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The InChIKey is LCMHYLRQELTJJK-SLMZUGIISA-N. The full InChI is InChI=1S/C24H22Cl2FN5O3/c1-28-22(32(2)3)13-5-7-16(18(27)9-13)23(33)31-21-17(10-15(26)11-19(21)35-4)24(34)30-20-8-6-14(25)12-29-20/h5-12H,1-4H3,(H,31,33)(H,29,30,34)/b28-22-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 518.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 18727821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).