N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H29F6N7O5S — CID 155861079

IUPACN-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1Cc2nnc(C(=O)NC(C)(C)C)n2CC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7OS.2C2HF3O2/c1-17(2,3)20-16(26)15-22-21-13-9-23(4)18(12-25(13)15)5-7-24(11-18)10-14-19-6-8-27-14;2*3-2(4,5)1(6)7/h6,8H,5,7,9-12H2,1-4H3,(H,20,26);2*(H,6,7)
InChIKeyHMTHHWYPHWIJBD-UHFFFAOYSA-N
MW617.57 g/mol
LogP2.62
Rot. Bonds3

About N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861079) has the molecular formula C22H29F6N7O5S and a molecular weight of 617.57 g/mol. Its IUPAC name is N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861079
Molecular FormulaC22H29F6N7O5S
Molecular Weight617.57 g/mol
Exact Mass617.19
IUPAC NameN-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1Cc2nnc(C(=O)NC(C)(C)C)n2CC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7OS.2C2HF3O2/c1-17(2,3)20-16(26)15-22-21-13-9-23(4)18(12-25(13)15)5-7-24(11-18)10-14-19-6-8-27-14;2*3-2(4,5)1(6)7/h6,8H,5,7,9-12H2,1-4H3,(H,20,26);2*(H,6,7)
InChIKeyHMTHHWYPHWIJBD-UHFFFAOYSA-N
XLogP2.62
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.57
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155861079) is N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1Cc2nnc(C(=O)NC(C)(C)C)n2CC12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HMTHHWYPHWIJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7OS.2C2HF3O2/c1-17(2,3)20-16(26)15-22-21-13-9-23(4)18(12-25(13)15)5-7-24(11-18)10-14-19-6-8-27-14;2*3-2(4,5)1(6)7/h6,8H,5,7,9-12H2,1-4H3,(H,20,26);2*(H,6,7).
What are the key properties of N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.57 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).