[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H19F2N5O2 — CID 56724435

IUPAC[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C19H19F2N5O2/c20-15-3-2-13(10-16(15)21)17(27)26-11-14(12-26)18(28)24-6-8-25(9-7-24)19-22-4-1-5-23-19/h1-5,10,14H,6-9,11-12H2
InChIKeyQPALULXMSNMQIV-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.18
Rot. Bonds3

About [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 56724435) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID56724435
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C19H19F2N5O2/c20-15-3-2-13(10-16(15)21)17(27)26-11-14(12-26)18(28)24-6-8-25(9-7-24)19-22-4-1-5-23-19/h1-5,10,14H,6-9,11-12H2
InChIKeyQPALULXMSNMQIV-UHFFFAOYSA-N
XLogP1.18
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-difluorobenzoyl)azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 90513799
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 52907494
(3,4-difluorophenyl)-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methanone
CID 51105832
2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone
CID 56764735
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109139282
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 90513597
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238713
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
(3,4-difluorophenyl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344401
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 56724435) is [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is QPALULXMSNMQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c20-15-3-2-13(10-16(15)21)17(27)26-11-14(12-26)18(28)24-6-8-25(9-7-24)19-22-4-1-5-23-19/h1-5,10,14H,6-9,11-12H2.
What are the key properties of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 387.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 56724435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).