[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

C18H27FN6O — CID 68810815

About [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68810815) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
• PubChem CID: 68810815
• Molecular Formula: C18H27FN6O
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.22
• IUPAC Name: [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
• SMILES: Cc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CC[C@H](F)C4)C3)CC2)n1
• InChI: InChI=1S/C18H27FN6O/c1-13-2-4-20-18(22-13)24-8-6-23(7-9-24)15-10-16(21-11-15)17(26)25-5-3-14(19)12-25/h2,4,14-16,21H,3,5-12H2,1H3/t14-,15-,16-/m0/s1
• InChIKey: RNZYJTOMGLDHRF-JYJNAYRXSA-N
• XLogP: 0.21
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?

The IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68810815) is [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

What is the SMILES notation for [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?

The canonical SMILES for [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is Cc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CC[C@H](F)C4)C3)CC2)n1.

What is the InChIKey of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?

The InChIKey is RNZYJTOMGLDHRF-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H27FN6O/c1-13-2-4-20-18(22-13)24-8-6-23(7-9-24)15-10-16(21-11-15)17(26)25-5-3-14(19)12-25/h2,4,14-16,21H,3,5-12H2,1H3/t14-,15-,16-/m0/s1.

What are the key properties of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?

[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 362.45 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68810815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).