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

C33H38F3N9O2 — CID 170558580

IUPAC1-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
SMILESCOCCn1cc(Nc2ncc(CN3CCc4ccc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)cc43)cn2)cn1
InChIInChI=1S/C33H38F3N9O2/c1-42-7-9-43(10-8-42)20-23-13-27(33(34,35)36)16-28(14-23)40-31(46)26-4-3-25-5-6-44(30(25)15-26)21-24-17-37-32(38-18-24)41-29-19-39-45(22-29)11-12-47-2/h3-4,13-19,22H,5-12,20-21H2,1-2H3,(H,40,46)(H,37,38,41)
InChIKeyLMHDQNNVTIVYJD-UHFFFAOYSA-N
MW649.72 g/mol
LogP4.64
Rot. Bonds11

About 1-[[2-[[1-(2-methoxyethyl)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-methoxyethyl)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 170558580) has the molecular formula C33H38F3N9O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is 1-[[2-[[1-(2-methoxyethyl)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 Name1-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
PubChem CID170558580
Molecular FormulaC33H38F3N9O2
Molecular Weight649.72 g/mol
Exact Mass649.31
IUPAC Name1-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
SMILESCOCCn1cc(Nc2ncc(CN3CCc4ccc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)cc43)cn2)cn1
InChIInChI=1S/C33H38F3N9O2/c1-42-7-9-43(10-8-42)20-23-13-27(33(34,35)36)16-28(14-23)40-31(46)26-4-3-25-5-6-44(30(25)15-26)21-24-17-37-32(38-18-24)41-29-19-39-45(22-29)11-12-47-2/h3-4,13-19,22H,5-12,20-21H2,1-2H3,(H,40,46)(H,37,38,41)
InChIKeyLMHDQNNVTIVYJD-UHFFFAOYSA-N
XLogP4.64
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.72
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (CID 170558580) is 1-[[2-[[1-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide is COCCn1cc(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-methoxyethyl)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 LMHDQNNVTIVYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O2/c1-42-7-9-43(10-8-42)20-23-13-27(33(34,35)36)16-28(14-23)40-31(46)26-4-3-25-5-6-44(30(25)15-26)21-24-17-37-32(38-18-24)41-29-19-39-45(22-29)11-12-47-2/h3-4,13-19,22H,5-12,20-21H2,1-2H3,(H,40,46)(H,37,38,41).
What are the key properties of 1-[[2-[[1-(2-methoxyethyl)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-methoxyethyl)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 649.72 g/mol, XLogP of 4.64, 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-methoxyethyl)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 170558580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).