5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C16H11BrClF3IN5O — CID 172609794

About 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 172609794) has the molecular formula C16H11BrClF3IN5O and a molecular weight of 588.55 g/mol. Its IUPAC name is 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
• PubChem CID: 172609794
• Molecular Formula: C16H11BrClF3IN5O
• Molecular Weight: 588.55 g/mol
• Exact Mass: 586.88
• IUPAC Name: 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
• SMILES: Cn1c(I)c(-c2cnc(C(=O)NCC(F)(F)F)c(Cl)c2)c2c(N)ncc(Br)c21
• InChI: InChI=1S/C16H11BrClF3IN5O/c1-27-12-7(17)4-25-14(23)10(12)9(13(27)22)6-2-8(18)11(24-3-6)15(28)26-5-16(19,20)21/h2-4H,5H2,1H3,(H2,23,25)(H,26,28)
• InChIKey: ZDKIJFSLAJLTKL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?

The IUPAC name of 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 172609794) is 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?

The canonical SMILES for 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is Cn1c(I)c(-c2cnc(C(=O)NCC(F)(F)F)c(Cl)c2)c2c(N)ncc(Br)c21.

What is the InChIKey of 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?

The InChIKey is ZDKIJFSLAJLTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3IN5O/c1-27-12-7(17)4-25-14(23)10(12)9(13(27)22)6-2-8(18)11(24-3-6)15(28)26-5-16(19,20)21/h2-4H,5H2,1H3,(H2,23,25)(H,26,28).

What are the key properties of 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?

5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 588.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-7-bromo-2-iodo-1-methylpyrrolo[3,2-c]pyridin-3-yl)-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 172609794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).