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

C19H24F3N5O3 — CID 155847964

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

2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 155847964) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
• PubChem CID: 155847964
• Molecular Formula: C19H24F3N5O3
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.18
• IUPAC Name: 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2c2ncccn2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5O.C2HF3O2/c1-21-11-14(10-20-21)9-15-16(23-12-13-3-4-13)5-8-22(15)17-18-6-2-7-19-17;3-2(4,5)1(6)7/h2,6-7,10-11,13,15-16H,3-5,8-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1
• InChIKey: OLGPWQTYIBDXMT-MOGJOVFKSA-N
• XLogP: 2.46
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 155847964) is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2c2ncccn2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is OLGPWQTYIBDXMT-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H23N5O.C2HF3O2/c1-21-11-14(10-20-21)9-15-16(23-12-13-3-4-13)5-8-22(15)17-18-6-2-7-19-17;3-2(4,5)1(6)7/h2,6-7,10-11,13,15-16H,3-5,8-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1.

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

2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 427.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).