N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C21H15Cl2FN4O2 — CID 89218720

About N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 89218720) has the molecular formula C21H15Cl2FN4O2 and a molecular weight of 445.28 g/mol. Its IUPAC name is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 89218720
• Molecular Formula: C21H15Cl2FN4O2
• Molecular Weight: 445.28 g/mol
• Exact Mass: 444.06
• IUPAC Name: N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: Nc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4ccncc4[nH]3)c2F)c1
• InChI: InChI=1S/C21H15Cl2FN4O2/c22-13-6-14(25)8-15(7-13)30-20-16(23)2-1-12(19(20)24)9-27-21(29)17-5-11-3-4-26-10-18(11)28-17/h1-8,10,28H,9,25H2,(H,27,29)
• InChIKey: ZCJTUFUNRJDTDC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.28
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 89218720) is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Nc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4ccncc4[nH]3)c2F)c1.

What is the InChIKey of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is ZCJTUFUNRJDTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O2/c22-13-6-14(25)8-15(7-13)30-20-16(23)2-1-12(19(20)24)9-27-21(29)17-5-11-3-4-26-10-18(11)28-17/h1-8,10,28H,9,25H2,(H,27,29).

What are the key properties of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 445.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 89218720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).