[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

C17H24F2N6O — CID 44565892

IUPAC[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C17H24F2N6O/c18-13-10-25(11-14(13)19)16(26)15-8-12(9-22-15)23-4-6-24(7-5-23)17-20-2-1-3-21-17/h1-3,12-15,22H,4-11H2/t12-,13-,14+,15-/m0/s1
InChIKeyPUWUJOOCFWTFJN-XQLPTFJDSA-N
MW366.42 g/mol
LogP-0.15
Rot. Bonds3

About [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 44565892) has the molecular formula C17H24F2N6O and a molecular weight of 366.42 g/mol. Its IUPAC name is [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID44565892
Molecular FormulaC17H24F2N6O
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C17H24F2N6O/c18-13-10-25(11-14(13)19)16(26)15-8-12(9-22-15)23-4-6-24(7-5-23)17-20-2-1-3-21-17/h1-3,12-15,22H,4-11H2/t12-,13-,14+,15-/m0/s1
InChIKeyPUWUJOOCFWTFJN-XQLPTFJDSA-N
XLogP-0.15
TPSA64.60 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 ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone 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 [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 44565892) is [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1.
What is the InChIKey of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is PUWUJOOCFWTFJN-XQLPTFJDSA-N. The full InChI is InChI=1S/C17H24F2N6O/c18-13-10-25(11-14(13)19)16(26)15-8-12(9-22-15)23-4-6-24(7-5-23)17-20-2-1-3-21-17/h1-3,12-15,22H,4-11H2/t12-,13-,14+,15-/m0/s1.
What are the key properties of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 366.42 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44565892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).