5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

C37H43ClF2N10O3 — CID 166473844

About 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473844) has the molecular formula C37H43ClF2N10O3 and a molecular weight of 749.27 g/mol. Its IUPAC name is 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166473844
• Molecular Formula: C37H43ClF2N10O3
• Molecular Weight: 749.27 g/mol
• Exact Mass: 748.32
• IUPAC Name: 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn[nH]c5C(=C/N)/C=N/C)c(F)c4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C37H43ClF2N10O3/c1-6-22(11-12-47(3)4)36(52)49-13-15-50(16-14-49)37(53)26-8-7-24(17-29(26)38)45-35(51)34-43-21-30(48(34)5)27-10-9-25(31(39)32(27)40)28-20-44-46-33(28)23(18-41)19-42-2/h7-10,17-22H,6,11-16,41H2,1-5H3,(H,44,46)(H,45,51)/b23-18+,42-19+
• InChIKey: CUESPBAWKXQJRW-QTNREVORSA-N
• XLogP: 4.92
• TPSA: 157.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.27
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 166473844) is 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn[nH]c5C(=C/N)/C=N/C)c(F)c4F)n3C)cc2Cl)CC1.

What is the InChIKey of 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is CUESPBAWKXQJRW-QTNREVORSA-N. The full InChI is InChI=1S/C37H43ClF2N10O3/c1-6-22(11-12-47(3)4)36(52)49-13-15-50(16-14-49)37(53)26-8-7-24(17-29(26)38)45-35(51)34-43-21-30(48(34)5)27-10-9-25(31(39)32(27)40)28-20-44-46-33(28)23(18-41)19-42-2/h7-10,17-22H,6,11-16,41H2,1-5H3,(H,44,46)(H,45,51)/b23-18+,42-19+.

What are the key properties of 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 749.27 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).