2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide

C24H22Cl2N6O3 — CID 143085126

About 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide

2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide (PubChem CID 143085126) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 g/mol. Its IUPAC name is 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
• PubChem CID: 143085126
• Molecular Formula: C24H22Cl2N6O3
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.11
• IUPAC Name: 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
• SMILES: N#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCNC(=O)C(N)Cc2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C24H22Cl2N6O3/c25-17-4-1-15(2-5-17)11-19(28)23(33)29-9-10-35-21-7-6-18(26)12-20(21)31-24(34)32-22-8-3-16(13-27)14-30-22/h1-8,12,14,19H,9-11,28H2,(H,29,33)(H2,30,31,32,34)
• InChIKey: UUFIOJZZYJNKGR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide?

The IUPAC name of 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide (CID 143085126) is 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide.

What is the SMILES notation for 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide?

The canonical SMILES for 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide is N#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCNC(=O)C(N)Cc2ccc(Cl)cc2)nc1.

What is the InChIKey of 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide?

The InChIKey is UUFIOJZZYJNKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c25-17-4-1-15(2-5-17)11-19(28)23(33)29-9-10-35-21-7-6-18(26)12-20(21)31-24(34)32-22-8-3-16(13-27)14-30-22/h1-8,12,14,19H,9-11,28H2,(H,29,33)(H2,30,31,32,34).

What are the key properties of 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide?

2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide has a molecular weight of 513.39 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 143085126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).