1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

C30H38ClF2N9O3 — CID 169052062

About 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (PubChem CID 169052062) has the molecular formula C30H38ClF2N9O3 and a molecular weight of 646.14 g/mol. Its IUPAC name is 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
• PubChem CID: 169052062
• Molecular Formula: C30H38ClF2N9O3
• Molecular Weight: 646.14 g/mol
• Exact Mass: 645.28
• IUPAC Name: 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
• SMILES: Cc1c(F)c(N)cc(C(=O)Nc2c(N3CCN(C)C(C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2F)c1Cl
• InChI: InChI=1S/C30H38ClF2N9O3/c1-18-16-41(10-9-39(18)3)24-6-5-23(27(33)28(24)36-29(43)20-15-21(34)26(32)19(2)25(20)31)42-17-22(37-38-42)30(44)35-7-4-8-40-11-13-45-14-12-40/h5-6,15,17-18H,4,7-14,16,34H2,1-3H3,(H,35,44)(H,36,43)
• InChIKey: CWYJQBLPFAEQMR-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 133.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.14
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

The IUPAC name of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (CID 169052062) is 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

The canonical SMILES for 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is Cc1c(F)c(N)cc(C(=O)Nc2c(N3CCN(C)C(C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2F)c1Cl.

What is the InChIKey of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

The InChIKey is CWYJQBLPFAEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF2N9O3/c1-18-16-41(10-9-39(18)3)24-6-5-23(27(33)28(24)36-29(43)20-15-21(34)26(32)19(2)25(20)31)42-17-22(37-38-42)30(44)35-7-4-8-40-11-13-45-14-12-40/h5-6,15,17-18H,4,7-14,16,34H2,1-3H3,(H,35,44)(H,36,43).

What are the key properties of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide has a molecular weight of 646.14 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 169052062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).