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

C17H22F4N6O — CID 23634434

IUPAC1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESN[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIInChI=1S/C17H22F4N6O/c18-16(19)2-1-15(28)27(9-16)12-7-26(6-11(12)22)14-5-13(23-10-24-14)25-4-3-17(20,21)8-25/h5,10-12H,1-4,6-9,22H2/t11-,12-/m0/s1
InChIKeyRERVIROBQHWDJL-RYUDHWBXSA-N
MW402.40 g/mol
LogP1.10
Rot. Bonds3

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

1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (PubChem CID 23634434) has the molecular formula C17H22F4N6O and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
PubChem CID23634434
Molecular FormulaC17H22F4N6O
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESN[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIInChI=1S/C17H22F4N6O/c18-16(19)2-1-15(28)27(9-16)12-7-26(6-11(12)22)14-5-13(23-10-24-14)25-4-3-17(20,21)8-25/h5,10-12H,1-4,6-9,22H2/t11-,12-/m0/s1
InChIKeyRERVIROBQHWDJL-RYUDHWBXSA-N
XLogP1.10
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (CID 23634434) is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-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]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The InChIKey is RERVIROBQHWDJL-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22F4N6O/c18-16(19)2-1-15(28)27(9-16)12-7-26(6-11(12)22)14-5-13(23-10-24-14)25-4-3-17(20,21)8-25/h5,10-12H,1-4,6-9,22H2/t11-,12-/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]-5,5-difluoropiperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one has a molecular weight of 402.40 g/mol, XLogP of 1.10, 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]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 23634434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).