N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide

C27H27F3N6O — CID 168822261

IUPACN-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
SMILESC#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)NCCCC)c(CC)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C27H27F3N6O/c1-4-7-10-32-26(37)20-9-8-18(14-19(20)6-3)15-22-25-33-16-23(36(25)13-11-31-22)21-17-35(12-5-2)34-24(21)27(28,29)30/h2,8-9,11,13-14,16-17H,4,6-7,10,12,15H2,1,3H3,(H,32,37)
InChIKeyHXNFXUSRWUKVDD-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.93
Rot. Bonds9

About N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide

N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide (PubChem CID 168822261) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
PubChem CID168822261
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC NameN-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
SMILESC#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)NCCCC)c(CC)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C27H27F3N6O/c1-4-7-10-32-26(37)20-9-8-18(14-19(20)6-3)15-22-25-33-16-23(36(25)13-11-31-22)21-17-35(12-5-2)34-24(21)27(28,29)30/h2,8-9,11,13-14,16-17H,4,6-7,10,12,15H2,1,3H3,(H,32,37)
InChIKeyHXNFXUSRWUKVDD-UHFFFAOYSA-N
XLogP4.93
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
The IUPAC name of N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide (CID 168822261) is N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide.
What is the SMILES notation for N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
The canonical SMILES for N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide is C#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)NCCCC)c(CC)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
The InChIKey is HXNFXUSRWUKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-4-7-10-32-26(37)20-9-8-18(14-19(20)6-3)15-22-25-33-16-23(36(25)13-11-31-22)21-17-35(12-5-2)34-24(21)27(28,29)30/h2,8-9,11,13-14,16-17H,4,6-7,10,12,15H2,1,3H3,(H,32,37).
What are the key properties of N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide has a molecular weight of 508.55 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide is sourced from PubChem (CID 168822261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).