3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C37H36F3N7O2 — CID 138564393

IUPAC3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cccc(C(C)(C)O)n3)cccn12
InChIInChI=1S/C37H36F3N7O2/c1-24-9-10-26(35(48)43-28-13-11-27(30(21-28)37(38,39)40)23-46-18-15-41-16-19-46)20-25(24)12-14-29-22-42-34-31(6-5-17-47(29)34)44-33-8-4-7-32(45-33)36(2,3)49/h4-11,13,17,20-22,41,49H,15-16,18-19,23H2,1-3H3,(H,43,48)(H,44,45)
InChIKeyPLVKUQWTKSASTK-UHFFFAOYSA-N
MW667.74 g/mol
LogP6.08
Rot. Bonds7

About 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138564393) has the molecular formula C37H36F3N7O2 and a molecular weight of 667.74 g/mol. Its IUPAC name is 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID138564393
Molecular FormulaC37H36F3N7O2
Molecular Weight667.74 g/mol
Exact Mass667.29
IUPAC Name3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cccc(C(C)(C)O)n3)cccn12
InChIInChI=1S/C37H36F3N7O2/c1-24-9-10-26(35(48)43-28-13-11-27(30(21-28)37(38,39)40)23-46-18-15-41-16-19-46)20-25(24)12-14-29-22-42-34-31(6-5-17-47(29)34)44-33-8-4-7-32(45-33)36(2,3)49/h4-11,13,17,20-22,41,49H,15-16,18-19,23H2,1-3H3,(H,43,48)(H,44,45)
InChIKeyPLVKUQWTKSASTK-UHFFFAOYSA-N
XLogP6.08
TPSA106.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 138564393) is 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cccc(C(C)(C)O)n3)cccn12.
What is the InChIKey of 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PLVKUQWTKSASTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N7O2/c1-24-9-10-26(35(48)43-28-13-11-27(30(21-28)37(38,39)40)23-46-18-15-41-16-19-46)20-25(24)12-14-29-22-42-34-31(6-5-17-47(29)34)44-33-8-4-7-32(45-33)36(2,3)49/h4-11,13,17,20-22,41,49H,15-16,18-19,23H2,1-3H3,(H,43,48)(H,44,45).
What are the key properties of 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 667.74 g/mol, XLogP of 6.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138564393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).