4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O5S — CID 127023181

About 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023181) has the molecular formula C23H27F6N3O5S and a molecular weight of 571.54 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023181
• Molecular Formula: C23H27F6N3O5S
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.16
• IUPAC Name: 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3OS.2C2HF3O2/c1-14-21-17(13-24-14)11-22-8-6-19(23-12-15-4-5-15)18(22)9-16-3-2-7-20-10-16;2*3-2(4,5)1(6)7/h2-3,7,10,13,15,18-19H,4-6,8-9,11-12H2,1H3;2*(H,6,7)/t18-,19+;;/m0../s1
• InChIKey: JLTVSNVUYAUADB-DPSPSOFVSA-N
• XLogP: 4.73
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 127023181) is 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JLTVSNVUYAUADB-DPSPSOFVSA-N. The full InChI is InChI=1S/C19H25N3OS.2C2HF3O2/c1-14-21-17(13-24-14)11-22-8-6-19(23-12-15-4-5-15)18(22)9-16-3-2-7-20-10-16;2*3-2(4,5)1(6)7/h2-3,7,10,13,15,18-19H,4-6,8-9,11-12H2,1H3;2*(H,6,7)/t18-,19+;;/m0../s1.

What are the key properties of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).