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

C19H24F6N6O4S — CID 155838819

IUPAC2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6S.2C2HF3O2/c1-19-13(8-21-11-16-10-18-21)6-12-7-20(4-2-14(12)19)9-15-17-3-5-22-15;2*3-2(4,5)1(6)7/h3,5,10-14H,2,4,6-9H2,1H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1
InChIKeyCYBXNTNUGOSTNH-FTNBJSJCSA-N
MW546.49 g/mol
LogP2.60
Rot. Bonds4

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

2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838819) has the molecular formula C19H24F6N6O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838819
Molecular FormulaC19H24F6N6O4S
Molecular Weight546.49 g/mol
Exact Mass546.15
IUPAC Name2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6S.2C2HF3O2/c1-19-13(8-21-11-16-10-18-21)6-12-7-20(4-2-14(12)19)9-15-17-3-5-22-15;2*3-2(4,5)1(6)7/h3,5,10-14H,2,4,6-9H2,1H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1
InChIKeyCYBXNTNUGOSTNH-FTNBJSJCSA-N
XLogP2.60
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-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)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155838819) is 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CYBXNTNUGOSTNH-FTNBJSJCSA-N. The full InChI is InChI=1S/C15H22N6S.2C2HF3O2/c1-19-13(8-21-11-16-10-18-21)6-12-7-20(4-2-14(12)19)9-15-17-3-5-22-15;2*3-2(4,5)1(6)7/h3,5,10-14H,2,4,6-9H2,1H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1.
What are the key properties of 2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.49 g/mol, XLogP of 2.60, 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)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).