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

C16H23FN6O — CID 44565585

IUPAC(3-fluoroazetidin-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)N1CC(F)C1
InChIInChI=1S/C16H23FN6O/c17-12-10-23(11-12)15(24)14-8-13(9-20-14)21-4-6-22(7-5-21)16-18-2-1-3-19-16/h1-3,12-14,20H,4-11H2/t13-,14-/m0/s1
InChIKeySQYBOLCVZXHFPW-KBPBESRZSA-N
MW334.40 g/mol
LogP-0.49
Rot. Bonds3

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

(3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 44565585) has the molecular formula C16H23FN6O and a molecular weight of 334.40 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID44565585
Molecular FormulaC16H23FN6O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name(3-fluoroazetidin-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)N1CC(F)C1
InChIInChI=1S/C16H23FN6O/c17-12-10-23(11-12)15(24)14-8-13(9-20-14)21-4-6-22(7-5-21)16-18-2-1-3-19-16/h1-3,12-14,20H,4-11H2/t13-,14-/m0/s1
InChIKeySQYBOLCVZXHFPW-KBPBESRZSA-N
XLogP-0.49
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-0.49
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-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 44565585) is (3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for (3-fluoroazetidin-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)N1CC(F)C1.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is SQYBOLCVZXHFPW-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN6O/c17-12-10-23(11-12)15(24)14-8-13(9-20-14)21-4-6-22(7-5-21)16-18-2-1-3-19-16/h1-3,12-14,20H,4-11H2/t13-,14-/m0/s1.
What are the key properties of (3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
(3-fluoroazetidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 334.40 g/mol, XLogP of -0.49, 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-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44565585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).