[1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate

C21H21F5N6O4 — CID 140521105

About [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate

[1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140521105) has the molecular formula C21H21F5N6O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140521105
• Molecular Formula: C21H21F5N6O4
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CC(F)(F)CC(OC(=O)C(F)(F)F)C4=O)C3)ncn2)cn1
• InChI: InChI=1S/C21H21F5N6O4/c1-35-17-3-2-11(6-28-17)13-4-16(30-10-29-13)31-7-12(27)14(8-31)32-9-20(22,23)5-15(18(32)33)36-19(34)21(24,25)26/h2-4,6,10,12,14-15H,5,7-9,27H2,1H3/t12-,14-,15?/m0/s1
• InChIKey: PPXLYRLROGKIJK-XRJCJLGXSA-N
• XLogP: 1.40
• TPSA: 123.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate (CID 140521105) is [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate is COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CC(F)(F)CC(OC(=O)C(F)(F)F)C4=O)C3)ncn2)cn1.

What is the InChIKey of [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is PPXLYRLROGKIJK-XRJCJLGXSA-N. The full InChI is InChI=1S/C21H21F5N6O4/c1-35-17-3-2-11(6-28-17)13-4-16(30-10-29-13)31-7-12(27)14(8-31)32-9-20(22,23)5-15(18(32)33)36-19(34)21(24,25)26/h2-4,6,10,12,14-15H,5,7-9,27H2,1H3/t12-,14-,15?/m0/s1.

What are the key properties of [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?

[1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 516.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S,4S)-4-amino-1-[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoro-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140521105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).