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

C18H24F4N6O — CID 68840859

IUPAC1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-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)(F)C2)n1
InChIInChI=1S/C18H24F4N6O/c1-11-24-14(26-5-4-18(21,22)9-26)6-15(25-11)27-7-12(23)13(8-27)28-10-17(19,20)3-2-16(28)29/h6,12-13H,2-5,7-10,23H2,1H3/t12-,13+/m1/s1
InChIKeyWIIAQQPQDFVUFY-OLZOCXBDSA-N
MW416.42 g/mol
LogP1.40
Rot. Bonds3

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

1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (PubChem CID 68840859) has the molecular formula C18H24F4N6O and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
PubChem CID68840859
Molecular FormulaC18H24F4N6O
Molecular Weight416.42 g/mol
Exact Mass416.19
IUPAC Name1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-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)(F)C2)n1
InChIInChI=1S/C18H24F4N6O/c1-11-24-14(26-5-4-18(21,22)9-26)6-15(25-11)27-7-12(23)13(8-27)28-10-17(19,20)3-2-16(28)29/h6,12-13H,2-5,7-10,23H2,1H3/t12-,13+/m1/s1
InChIKeyWIIAQQPQDFVUFY-OLZOCXBDSA-N
XLogP1.40
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (CID 68840859) is 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-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)(F)C2)n1.
What is the InChIKey of 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The InChIKey is WIIAQQPQDFVUFY-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H24F4N6O/c1-11-24-14(26-5-4-18(21,22)9-26)6-15(25-11)27-7-12(23)13(8-27)28-10-17(19,20)3-2-16(28)29/h6,12-13H,2-5,7-10,23H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one has a molecular weight of 416.42 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 68840859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).