N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide

C37H39F3N8O2 — CID 138556227

IUPACN-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
SMILESCOCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5ccc(CN6CCN(C)[C@H](C)C6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1
InChIInChI=1S/C37H39F3N8O2/c1-25-7-8-28(36(49)44-30-11-9-29(33(19-30)37(38,39)40)23-46-15-14-45(3)26(2)22-46)18-27(25)10-12-32-21-41-35-34(6-5-13-48(32)35)43-31-20-42-47(24-31)16-17-50-4/h5-9,11,13,18-21,24,26,43H,14-17,22-23H2,1-4H3,(H,44,49)/t26-/m1/s1
InChIKeyOKXDGJJUOVUQPO-AREMUKBSSA-N
MW684.77 g/mol
LogP6.04
Rot. Bonds9

About N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide

N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (PubChem CID 138556227) has the molecular formula C37H39F3N8O2 and a molecular weight of 684.77 g/mol. Its IUPAC name is N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
PubChem CID138556227
Molecular FormulaC37H39F3N8O2
Molecular Weight684.77 g/mol
Exact Mass684.31
IUPAC NameN-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
SMILESCOCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5ccc(CN6CCN(C)[C@H](C)C6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1
InChIInChI=1S/C37H39F3N8O2/c1-25-7-8-28(36(49)44-30-11-9-29(33(19-30)37(38,39)40)23-46-15-14-45(3)26(2)22-46)18-27(25)10-12-32-21-41-35-34(6-5-13-48(32)35)43-31-20-42-47(24-31)16-17-50-4/h5-9,11,13,18-21,24,26,43H,14-17,22-23H2,1-4H3,(H,44,49)/t26-/m1/s1
InChIKeyOKXDGJJUOVUQPO-AREMUKBSSA-N
XLogP6.04
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (CID 138556227) is N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is COCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5ccc(CN6CCN(C)[C@H](C)C6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1.
What is the InChIKey of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
The InChIKey is OKXDGJJUOVUQPO-AREMUKBSSA-N. The full InChI is InChI=1S/C37H39F3N8O2/c1-25-7-8-28(36(49)44-30-11-9-29(33(19-30)37(38,39)40)23-46-15-14-45(3)26(2)22-46)18-27(25)10-12-32-21-41-35-34(6-5-13-48(32)35)43-31-20-42-47(24-31)16-17-50-4/h5-9,11,13,18-21,24,26,43H,14-17,22-23H2,1-4H3,(H,44,49)/t26-/m1/s1.
What are the key properties of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide has a molecular weight of 684.77 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 138556227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).