(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)

C24H29F9N4O6S — CID 127022523

About (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)

(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022523) has the molecular formula C24H29F9N4O6S and a molecular weight of 672.57 g/mol. Its IUPAC name is (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022523
• Molecular Formula: C24H29F9N4O6S
• Molecular Weight: 672.57 g/mol
• Exact Mass: 672.17
• IUPAC Name: (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4S.3C2HF3O2/c1-14(2)21(3)16-6-10-22(13-18-20-9-11-23-18)17(16)12-15-4-7-19-8-5-15;3*3-2(4,5)1(6)7/h4-5,7-9,11,14,16-17H,6,10,12-13H2,1-3H3;3*(H,6,7)/t16-,17+;;;/m1.../s1
• InChIKey: VIFUBHYFIQLBFD-LEEPVOCISA-N
• XLogP: 4.96
• TPSA: 144.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 127022523) is (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) is CC(C)N(C)[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VIFUBHYFIQLBFD-LEEPVOCISA-N. The full InChI is InChI=1S/C18H26N4S.3C2HF3O2/c1-14(2)21(3)16-6-10-22(13-18-20-9-11-23-18)17(16)12-15-4-7-19-8-5-15;3*3-2(4,5)1(6)7/h4-5,7-9,11,14,16-17H,6,10,12-13H2,1-3H3;3*(H,6,7)/t16-,17+;;;/m1.../s1.

What are the key properties of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?

(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 672.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).