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

C17H25FN6O — CID 68809778

IUPAC(3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CC(F)C4)C3)CC2)n1
InChIInChI=1S/C17H25FN6O/c1-12-2-3-19-17(21-12)23-6-4-22(5-7-23)14-8-15(20-9-14)16(25)24-10-13(18)11-24/h2-3,13-15,20H,4-11H2,1H3/t14-,15-/m0/s1
InChIKeyRCTHSLNNIASRMT-GJZGRUSLSA-N
MW348.43 g/mol
LogP-0.18
Rot. Bonds3

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

(3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68809778) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68809778
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name(3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CC(F)C4)C3)CC2)n1
InChIInChI=1S/C17H25FN6O/c1-12-2-3-19-17(21-12)23-6-4-22(5-7-23)14-8-15(20-9-14)16(25)24-10-13(18)11-24/h2-3,13-15,20H,4-11H2,1H3/t14-,15-/m0/s1
InChIKeyRCTHSLNNIASRMT-GJZGRUSLSA-N
XLogP-0.18
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68809778) is (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3-fluoroazetidin-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(F)C4)C3)CC2)n1.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is RCTHSLNNIASRMT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-12-2-3-19-17(21-12)23-6-4-22(5-7-23)14-8-15(20-9-14)16(25)24-10-13(18)11-24/h2-3,13-15,20H,4-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 348.43 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68809778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).