[2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C22H20BrClFIN6O5 — CID 155009522

IUPAC[2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(F)cc2Cl)c(I)c1Br
InChIInChI=1S/C22H20BrClFIN6O5/c1-27-9-16(33)36-10-12-4-3-7-28-20(12)31(2)22(35)37-11-32-19(23)17(26)18(30-32)21(34)29-15-6-5-13(25)8-14(15)24/h3-8,27H,9-11H2,1-2H3,(H,29,34)
InChIKeyVGJXVCKMTZSLHO-UHFFFAOYSA-N
MW709.70 g/mol
LogP4.18
Rot. Bonds9

About [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 155009522) has the molecular formula C22H20BrClFIN6O5 and a molecular weight of 709.70 g/mol. Its IUPAC name is [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID155009522
Molecular FormulaC22H20BrClFIN6O5
Molecular Weight709.70 g/mol
Exact Mass707.94
IUPAC Name[2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(F)cc2Cl)c(I)c1Br
InChIInChI=1S/C22H20BrClFIN6O5/c1-27-9-16(33)36-10-12-4-3-7-28-20(12)31(2)22(35)37-11-32-19(23)17(26)18(30-32)21(34)29-15-6-5-13(25)8-14(15)24/h3-8,27H,9-11H2,1-2H3,(H,29,34)
InChIKeyVGJXVCKMTZSLHO-UHFFFAOYSA-N
XLogP4.18
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 155009522) is [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(F)cc2Cl)c(I)c1Br.
What is the InChIKey of [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is VGJXVCKMTZSLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFIN6O5/c1-27-9-16(33)36-10-12-4-3-7-28-20(12)31(2)22(35)37-11-32-19(23)17(26)18(30-32)21(34)29-15-6-5-13(25)8-14(15)24/h3-8,27H,9-11H2,1-2H3,(H,29,34).
What are the key properties of [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 709.70 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 155009522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).