2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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)

C22H29F6N5O4S — CID 171694126

IUPAC2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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)
SMILESCC(C)N1[C@H](Cn2cccn2)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/C18H27N5S.2C2HF3O2/c1-14(2)23-16(12-22-7-3-5-20-22)10-15-11-21(8-4-17(15)23)13-18-19-6-9-24-18;2*3-2(4,5)1(6)7/h3,5-7,9,14-17H,4,8,10-13H2,1-2H3;2*(H,6,7)/t15-,16+,17+;;/m1../s1
InChIKeyCUIGSMYBYXMUEK-LKLBIAKRSA-N
MW573.56 g/mol
LogP3.98
Rot. Bonds5

About 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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 171694126) has the molecular formula C22H29F6N5O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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 CID171694126
Molecular FormulaC22H29F6N5O4S
Molecular Weight573.56 g/mol
Exact Mass573.18
IUPAC Name2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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)
SMILESCC(C)N1[C@H](Cn2cccn2)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/C18H27N5S.2C2HF3O2/c1-14(2)23-16(12-22-7-3-5-20-22)10-15-11-21(8-4-17(15)23)13-18-19-6-9-24-18;2*3-2(4,5)1(6)7/h3,5-7,9,14-17H,4,8,10-13H2,1-2H3;2*(H,6,7)/t15-,16+,17+;;/m1../s1
InChIKeyCUIGSMYBYXMUEK-LKLBIAKRSA-N
XLogP3.98
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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 171694126) is 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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 CC(C)N1[C@H](Cn2cccn2)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-propan-2-yl-2-(pyrazol-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 CUIGSMYBYXMUEK-LKLBIAKRSA-N. The full InChI is InChI=1S/C18H27N5S.2C2HF3O2/c1-14(2)23-16(12-22-7-3-5-20-22)10-15-11-21(8-4-17(15)23)13-18-19-6-9-24-18;2*3-2(4,5)1(6)7/h3,5-7,9,14-17H,4,8,10-13H2,1-2H3;2*(H,6,7)/t15-,16+,17+;;/m1../s1.
What are the key properties of 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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-propan-2-yl-2-(pyrazol-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 573.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-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 171694126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).