4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C17H22F3N5O4 — CID 155843493

About 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 155843493) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
• PubChem CID: 155843493
• Molecular Formula: C17H22F3N5O4
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.16
• IUPAC Name: 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC[C@H](OC)[C@@H]2Cc2cnn(C)c2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H21N5O2.C2HF3O2/c1-19-9-11(8-18-19)6-12-13(21-2)4-5-20(12)14-7-15(22-3)17-10-16-14;3-2(4,5)1(6)7/h7-10,12-13H,4-6H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1
• InChIKey: BCSUAWLMLDTMEW-QNTKWALQSA-N
• XLogP: 1.69
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 155843493) is 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@H](OC)[C@@H]2Cc2cnn(C)c2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?

The InChIKey is BCSUAWLMLDTMEW-QNTKWALQSA-N. The full InChI is InChI=1S/C15H21N5O2.C2HF3O2/c1-19-9-11(8-18-19)6-12-13(21-2)4-5-20(12)14-7-15(22-3)17-10-16-14;3-2(4,5)1(6)7/h7-10,12-13H,4-6H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1.

What are the key properties of 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?

4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).