[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H22F3N5O3S — CID 127021745

About [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021745) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127021745
• Molecular Formula: C18H22F3N5O3S
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.14
• IUPAC Name: [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2C[C@H]3CCN(C(=O)c4cscn4)C[C@H]3C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21N5OS.C2HF3O2/c1-19-5-12(4-18-19)6-20-7-13-2-3-21(9-14(13)8-20)16(22)15-10-23-11-17-15;3-2(4,5)1(6)7/h4-5,10-11,13-14H,2-3,6-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1
• InChIKey: ZLBMLRCKAAIHKO-DTPOWOMPSA-N
• XLogP: 2.10
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021745) is [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H]3CCN(C(=O)c4cscn4)C[C@H]3C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZLBMLRCKAAIHKO-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-19-5-12(4-18-19)6-20-7-13-2-3-21(9-14(13)8-20)16(22)15-10-23-11-17-15;3-2(4,5)1(6)7/h4-5,10-11,13-14H,2-3,6-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1.

What are the key properties of [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).