(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O5S — CID 127023765

About (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023765) has the molecular formula C23H31F6N3O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023765
• Molecular Formula: C23H31F6N3O5S
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CCN2CCCC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3OS.2C2HF3O2/c1-15-4-5-16(24-15)14-21-11-8-18-17(21)6-7-19(23)22(18)13-12-20-9-2-3-10-20;2*3-2(4,5)1(6)7/h4-5,17-18H,2-3,6-14H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1
• InChIKey: XCXCWVMNALTNJM-MPGISEFESA-N
• XLogP: 3.98
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 127023765) is (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CCN2CCCC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XCXCWVMNALTNJM-MPGISEFESA-N. The full InChI is InChI=1S/C19H29N3OS.2C2HF3O2/c1-15-4-5-16(24-15)14-21-11-8-18-17(21)6-7-19(23)22(18)13-12-20-9-2-3-10-20;2*3-2(4,5)1(6)7/h4-5,17-18H,2-3,6-14H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1.

What are the key properties of (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).