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

C16H22F2N6O — CID 68812549

IUPAC(3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C(C1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C1
InChIInChI=1S/C16H22F2N6O/c17-16(18)10-24(11-16)14(25)13-8-12(9-21-13)22-4-6-23(7-5-22)15-19-2-1-3-20-15/h1-3,12-13,21H,4-11H2/t12-,13?/m0/s1
InChIKeyCGNDSPDNAKUKGO-UEWDXFNNSA-N
MW352.39 g/mol
LogP-0.19
Rot. Bonds3

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

(3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 68812549) has the molecular formula C16H22F2N6O and a molecular weight of 352.39 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID68812549
Molecular FormulaC16H22F2N6O
Molecular Weight352.39 g/mol
Exact Mass352.18
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C(C1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C1
InChIInChI=1S/C16H22F2N6O/c17-16(18)10-24(11-16)14(25)13-8-12(9-21-13)22-4-6-23(7-5-22)15-19-2-1-3-20-15/h1-3,12-13,21H,4-11H2/t12-,13?/m0/s1
InChIKeyCGNDSPDNAKUKGO-UEWDXFNNSA-N
XLogP-0.19
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 68812549) is (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is O=C(C1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is CGNDSPDNAKUKGO-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H22F2N6O/c17-16(18)10-24(11-16)14(25)13-8-12(9-21-13)22-4-6-23(7-5-22)15-19-2-1-3-20-15/h1-3,12-13,21H,4-11H2/t12-,13?/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 352.39 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68812549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).