4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C38H43F3N6O2 — CID 71254336

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 71254336) has the molecular formula C38H43F3N6O2 and a molecular weight of 672.80 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 71254336
• Molecular Formula: C38H43F3N6O2
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
• SMILES: CCN1CCN(CC2=CC=C(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4OC)c3)CC2(c2ccccc2C)C(F)(F)F)CC1
• InChI: InChI=1S/C38H43F3N6O2/c1-5-46-16-18-47(19-17-46)24-29-12-11-27(21-37(29,38(39,40)41)32-9-7-6-8-25(32)2)36(48)45-30-13-10-26(3)33(20-30)43-22-28-23-44-35-31(14-15-42-35)34(28)49-4/h6-15,20,23,43H,5,16-19,21-22,24H2,1-4H3,(H,42,44)(H,45,48)
• InChIKey: NWWIFRZNUVRQGZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 71254336) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CCN1CCN(CC2=CC=C(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4OC)c3)CC2(c2ccccc2C)C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is NWWIFRZNUVRQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O2/c1-5-46-16-18-47(19-17-46)24-29-12-11-27(21-37(29,38(39,40)41)32-9-7-6-8-25(32)2)36(48)45-30-13-10-26(3)33(20-30)43-22-28-23-44-35-31(14-15-42-35)34(28)49-4/h6-15,20,23,43H,5,16-19,21-22,24H2,1-4H3,(H,42,44)(H,45,48).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 672.80 g/mol, XLogP of 7.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 71254336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).