3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide

C32H27F3N6O — CID 24826733

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C32H27F3N6O/c1-22-7-8-24(14-23(22)9-10-28-18-36-30-6-2-3-13-41(28)30)31(42)38-26-15-25(32(33,34)35)16-29(17-26)40-20-27(37-21-40)19-39-11-4-5-12-39/h2-3,6-8,13-18,20-21H,4-5,11-12,19H2,1H3,(H,38,42)
InChIKeyMTFOFJIZLSONJH-UHFFFAOYSA-N
MW568.60 g/mol
LogP6.10
Rot. Bonds5

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 24826733) has the molecular formula C32H27F3N6O and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID24826733
Molecular FormulaC32H27F3N6O
Molecular Weight568.60 g/mol
Exact Mass568.22
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C32H27F3N6O/c1-22-7-8-24(14-23(22)9-10-28-18-36-30-6-2-3-13-41(28)30)31(42)38-26-15-25(32(33,34)35)16-29(17-26)40-20-27(37-21-40)19-39-11-4-5-12-39/h2-3,6-8,13-18,20-21H,4-5,11-12,19H2,1H3,(H,38,42)
InChIKeyMTFOFJIZLSONJH-UHFFFAOYSA-N
XLogP6.10
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 24826733) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MTFOFJIZLSONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O/c1-22-7-8-24(14-23(22)9-10-28-18-36-30-6-2-3-13-41(28)30)31(42)38-26-15-25(32(33,34)35)16-29(17-26)40-20-27(37-21-40)19-39-11-4-5-12-39/h2-3,6-8,13-18,20-21H,4-5,11-12,19H2,1H3,(H,38,42).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24826733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).