2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H26F6N6O4S — CID 127021678

IUPAC2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6S.2C2HF3O2/c1-12(2)20-5-3-15-13(8-20)7-14(9-21-11-17-10-19-21)22(15)16-18-4-6-23-16;2*3-2(4,5)1(6)7/h4,6,10-15H,3,5,7-9H2,1-2H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1
InChIKeyHQSGXHHSTUCAOX-YSHMYPCISA-N
MW560.52 g/mol
LogP3.38
Rot. Bonds4

About 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021678) has the molecular formula C20H26F6N6O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021678
Molecular FormulaC20H26F6N6O4S
Molecular Weight560.52 g/mol
Exact Mass560.16
IUPAC Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6S.2C2HF3O2/c1-12(2)20-5-3-15-13(8-20)7-14(9-21-11-17-10-19-21)22(15)16-18-4-6-23-16;2*3-2(4,5)1(6)7/h4,6,10-15H,3,5,7-9H2,1-2H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1
InChIKeyHQSGXHHSTUCAOX-YSHMYPCISA-N
XLogP3.38
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 127021678) is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HQSGXHHSTUCAOX-YSHMYPCISA-N. The full InChI is InChI=1S/C16H24N6S.2C2HF3O2/c1-12(2)20-5-3-15-13(8-20)7-14(9-21-11-17-10-19-21)22(15)16-18-4-6-23-16;2*3-2(4,5)1(6)7/h4,6,10-15H,3,5,7-9H2,1-2H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.52 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).