1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide

C34H41F3N10O — CID 170558583

About 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide

1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (PubChem CID 170558583) has the molecular formula C34H41F3N10O and a molecular weight of 662.77 g/mol. Its IUPAC name is 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
• PubChem CID: 170558583
• Molecular Formula: C34H41F3N10O
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.34
• IUPAC Name: 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
• SMILES: CN(C)CCn1cc(Nc2ncc(CN3CCc4ccc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)cc43)cn2)cn1
• InChI: InChI=1S/C34H41F3N10O/c1-43(2)8-13-47-23-30(20-40-47)42-33-38-18-25(19-39-33)22-46-7-6-26-4-5-27(16-31(26)46)32(48)41-29-15-24(14-28(17-29)34(35,36)37)21-45-11-9-44(3)10-12-45/h4-5,14-20,23H,6-13,21-22H2,1-3H3,(H,41,48)(H,38,39,42)
• InChIKey: WWQKCUBTSUHYBO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?

The IUPAC name of 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (CID 170558583) is 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide.

What is the SMILES notation for 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?

The canonical SMILES for 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide is CN(C)CCn1cc(Nc2ncc(CN3CCc4ccc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)cc43)cn2)cn1.

What is the InChIKey of 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?

The InChIKey is WWQKCUBTSUHYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N10O/c1-43(2)8-13-47-23-30(20-40-47)42-33-38-18-25(19-39-33)22-46-7-6-26-4-5-27(16-31(26)46)32(48)41-29-15-24(14-28(17-29)34(35,36)37)21-45-11-9-44(3)10-12-45/h4-5,14-20,23H,6-13,21-22H2,1-3H3,(H,41,48)(H,38,39,42).

What are the key properties of 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?

1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide has a molecular weight of 662.77 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 170558583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).