3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C34H30F3N7O — CID 134263724

About 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 134263724) has the molecular formula C34H30F3N7O and a molecular weight of 609.66 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 134263724
• Molecular Formula: C34H30F3N7O
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.25
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1
• InChI: InChI=1S/C34H30F3N7O/c1-21-3-6-26(41-33(45)24-15-25(34(35,36)37)18-27(16-24)43-13-11-42(2)12-14-43)19-29(21)23-5-4-22-8-10-44(30(22)17-23)32-28-7-9-38-31(28)39-20-40-32/h3-10,15-20H,11-14H2,1-2H3,(H,41,45)(H,38,39,40)
• InChIKey: NKSOINKJLUQQJM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 134263724) is 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is NKSOINKJLUQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O/c1-21-3-6-26(41-33(45)24-15-25(34(35,36)37)18-27(16-24)43-13-11-42(2)12-14-43)19-29(21)23-5-4-22-8-10-44(30(22)17-23)32-28-7-9-38-31(28)39-20-40-32/h3-10,15-20H,11-14H2,1-2H3,(H,41,45)(H,38,39,40).

What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 609.66 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134263724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).