1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid

C21H29F5N6O3 — CID 68841257

About 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid

1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68841257) has the molecular formula C21H29F5N6O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68841257
• Molecular Formula: C21H29F5N6O3
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCCC(F)(F)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28F2N6O.C2HF3O2/c1-13-23-16(25-7-4-6-19(20,21)12-25)9-17(24-13)26-10-14(22)15(11-26)27-8-3-2-5-18(27)28;3-2(4,5)1(6)7/h9,14-15H,2-8,10-12,22H2,1H3;(H,6,7)/t14-,15-;/m0./s1
• InChIKey: UMNKDXZQGQCUBP-YYLIZZNMSA-N
• XLogP: 2.18
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid (CID 68841257) is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid is Cc1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCCC(F)(F)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is UMNKDXZQGQCUBP-YYLIZZNMSA-N. The full InChI is InChI=1S/C19H28F2N6O.C2HF3O2/c1-13-23-16(25-7-4-6-19(20,21)12-25)9-17(24-13)26-10-14(22)15(11-26)27-8-3-2-5-18(27)28;3-2(4,5)1(6)7/h9,14-15H,2-8,10-12,22H2,1H3;(H,6,7)/t14-,15-;/m0./s1.

What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid?

1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 508.49 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68841257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).