1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C17H24F2N6O — CID 53325504

IUPAC1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C17H24F2N6O/c18-17(19)4-6-23(10-17)14-7-15(22-11-21-14)24-8-12(20)13(9-24)25-5-2-1-3-16(25)26/h7,11-13H,1-6,8-10,20H2/t12-,13-/m0/s1
InChIKeyBCHZEUXVXZHVAQ-STQMWFEESA-N
MW366.42 g/mol
LogP0.85
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 53325504) has the molecular formula C17H24F2N6O and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID53325504
Molecular FormulaC17H24F2N6O
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C17H24F2N6O/c18-17(19)4-6-23(10-17)14-7-15(22-11-21-14)24-8-12(20)13(9-24)25-5-2-1-3-16(25)26/h7,11-13H,1-6,8-10,20H2/t12-,13-/m0/s1
InChIKeyBCHZEUXVXZHVAQ-STQMWFEESA-N
XLogP0.85
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 53325504) is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is BCHZEUXVXZHVAQ-STQMWFEESA-N. The full InChI is InChI=1S/C17H24F2N6O/c18-17(19)4-6-23(10-17)14-7-15(22-11-21-14)24-8-12(20)13(9-24)25-5-2-1-3-16(25)26/h7,11-13H,1-6,8-10,20H2/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 366.42 g/mol, XLogP of 0.85, 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-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 53325504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).