4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide

C29H31F3N6O — CID 176903588

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide (PubChem CID 176903588) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
• PubChem CID: 176903588
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NCc1ccnc2[nH]ccc12
• InChI: InChI=1S/C29H31F3N6O/c1-19-3-4-20(15-26(19)35-17-21-7-9-33-27-24(21)8-10-34-27)28(39)36-23-6-5-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3-10,15-16,35H,11-14,17-18H2,1-2H3,(H,33,34)(H,36,39)
• InChIKey: MLZUMWBLIAJDFR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide (CID 176903588) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NCc1ccnc2[nH]ccc12.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide?

The InChIKey is MLZUMWBLIAJDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-19-3-4-20(15-26(19)35-17-21-7-9-33-27-24(21)8-10-34-27)28(39)36-23-6-5-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3-10,15-16,35H,11-14,17-18H2,1-2H3,(H,33,34)(H,36,39).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide has a molecular weight of 536.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide is sourced from PubChem (CID 176903588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).