1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one

C18H24F3IN6O — CID 162584185

IUPAC1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESCc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(I)C2)n1
InChIInChI=1S/C18H24F3IN6O/c1-11-24-14(26-5-4-18(21,22)10-26)6-15(25-11)27-7-12(23)13(8-27)28-9-17(19,20)3-2-16(28)29/h6,12-13H,2-5,7-10,23H2,1H3/t12-,13-,18?/m0/s1
InChIKeyVEXDWXISZAWQSJ-TVJRNMROSA-N
MW524.33 g/mol
LogP1.87
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one

1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (PubChem CID 162584185) has the molecular formula C18H24F3IN6O and a molecular weight of 524.33 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
PubChem CID162584185
Molecular FormulaC18H24F3IN6O
Molecular Weight524.33 g/mol
Exact Mass524.10
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESCc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(I)C2)n1
InChIInChI=1S/C18H24F3IN6O/c1-11-24-14(26-5-4-18(21,22)10-26)6-15(25-11)27-7-12(23)13(8-27)28-9-17(19,20)3-2-16(28)29/h6,12-13H,2-5,7-10,23H2,1H3/t12-,13-,18?/m0/s1
InChIKeyVEXDWXISZAWQSJ-TVJRNMROSA-N
XLogP1.87
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (CID 162584185) is 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(I)C2)n1.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The InChIKey is VEXDWXISZAWQSJ-TVJRNMROSA-N. The full InChI is InChI=1S/C18H24F3IN6O/c1-11-24-14(26-5-4-18(21,22)10-26)6-15(25-11)27-7-12(23)13(8-27)28-9-17(19,20)3-2-16(28)29/h6,12-13H,2-5,7-10,23H2,1H3/t12-,13-,18?/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one has a molecular weight of 524.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-(3-fluoro-3-iodopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 162584185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).