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

C38H38F3N7O2 — CID 138556300

IUPAC3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cccc(C(C)(C)O)n3)cccn12
InChIInChI=1S/C38H38F3N7O2/c1-25-10-11-27(36(49)43-29-14-12-28(31(22-29)38(39,40)41)24-47-19-17-46(4)18-20-47)21-26(25)13-15-30-23-42-35-32(7-6-16-48(30)35)44-34-9-5-8-33(45-34)37(2,3)50/h5-12,14,16,21-23,50H,17-20,24H2,1-4H3,(H,43,49)(H,44,45)
InChIKeyNHHGCLXMRDURHI-UHFFFAOYSA-N
MW681.76 g/mol
LogP6.43
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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138556300) has the molecular formula C38H38F3N7O2 and a molecular weight of 681.76 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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID138556300
Molecular FormulaC38H38F3N7O2
Molecular Weight681.76 g/mol
Exact Mass681.30
IUPAC Name3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cccc(C(C)(C)O)n3)cccn12
InChIInChI=1S/C38H38F3N7O2/c1-25-10-11-27(36(49)43-29-14-12-28(31(22-29)38(39,40)41)24-47-19-17-46(4)18-20-47)21-26(25)13-15-30-23-42-35-32(7-6-16-48(30)35)44-34-9-5-8-33(45-34)37(2,3)50/h5-12,14,16,21-23,50H,17-20,24H2,1-4H3,(H,43,49)(H,44,45)
InChIKeyNHHGCLXMRDURHI-UHFFFAOYSA-N
XLogP6.43
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 138556300) is 3-[2-[8-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NHHGCLXMRDURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N7O2/c1-25-10-11-27(36(49)43-29-14-12-28(31(22-29)38(39,40)41)24-47-19-17-46(4)18-20-47)21-26(25)13-15-30-23-42-35-32(7-6-16-48(30)35)44-34-9-5-8-33(45-34)37(2,3)50/h5-12,14,16,21-23,50H,17-20,24H2,1-4H3,(H,43,49)(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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 681.76 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138556300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).