1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea

C36H36F3N7O2 — CID 75201368

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea (PubChem CID 75201368) has the molecular formula C36H36F3N7O2 and a molecular weight of 655.73 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea
• PubChem CID: 75201368
• Molecular Formula: C36H36F3N7O2
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.29
• IUPAC Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnccc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C36H36F3N7O2/c1-3-45-15-17-46(18-16-45)23-26-9-10-28(20-31(26)36(37,38)39)43-35(48)42-27-6-4-5-24(19-27)7-8-25-22-40-13-11-29(25)33-21-30-32(44(33)2)12-14-41-34(30)47/h4-6,9-11,13,19-22H,3,12,14-18,23H2,1-2H3,(H,41,47)(H2,42,43,48)
• InChIKey: KDPJWYLDDKUBCK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 94.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea?

The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea (CID 75201368) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea?

The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnccc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea?

The InChIKey is KDPJWYLDDKUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O2/c1-3-45-15-17-46(18-16-45)23-26-9-10-28(20-31(26)36(37,38)39)43-35(48)42-27-6-4-5-24(19-27)7-8-25-22-40-13-11-29(25)33-21-30-32(44(33)2)12-14-41-34(30)47/h4-6,9-11,13,19-22H,3,12,14-18,23H2,1-2H3,(H,41,47)(H2,42,43,48).

What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea?

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea has a molecular weight of 655.73 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea is sourced from PubChem (CID 75201368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).