N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide

C16H12F3N5OSSe — CID 178125642

IUPACN-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)s1
InChIInChI=1S/C16H12F3N5OSSe/c1-9-23-8-12(26-9)14(25)22-4-2-3-10-7-11-13(20)21-5-6-24(11)15(10)27-16(17,18)19/h5-8H,4H2,1H3,(H2,20,21)(H,22,25)
InChIKeyKJFIIBPIVYNLOZ-UHFFFAOYSA-N
MW458.33 g/mol
LogP1.31
Rot. Bonds3

About N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 178125642) has the molecular formula C16H12F3N5OSSe and a molecular weight of 458.33 g/mol. Its IUPAC name is N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID178125642
Molecular FormulaC16H12F3N5OSSe
Molecular Weight458.33 g/mol
Exact Mass458.99
IUPAC NameN-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)s1
InChIInChI=1S/C16H12F3N5OSSe/c1-9-23-8-12(26-9)14(25)22-4-2-3-10-7-11-13(20)21-5-6-24(11)15(10)27-16(17,18)19/h5-8H,4H2,1H3,(H2,20,21)(H,22,25)
InChIKeyKJFIIBPIVYNLOZ-UHFFFAOYSA-N
XLogP1.31
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 178125642) is N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)NCC#Cc2cc3c(N)nccn3c2[Se]C(F)(F)F)s1.
What is the InChIKey of N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KJFIIBPIVYNLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5OSSe/c1-9-23-8-12(26-9)14(25)22-4-2-3-10-7-11-13(20)21-5-6-24(11)15(10)27-16(17,18)19/h5-8H,4H2,1H3,(H2,20,21)(H,22,25).
What are the key properties of N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 458.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-amino-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178125642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).