4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one

C27H23FN6O3 — CID 56947704

IUPAC4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3ncccn3)C(=O)C2)C1
InChIInChI=1S/C27H23FN6O3/c28-20-3-5-21(6-4-20)33-11-8-18-14-19(2-7-23(18)33)26(36)32-15-22(16-32)31-12-13-34(24(35)17-31)27(37)25-29-9-1-10-30-25/h1-11,14,22H,12-13,15-17H2
InChIKeyVGWRQPNZOHATJW-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.37
Rot. Bonds4

About 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one

4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one (PubChem CID 56947704) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one
PubChem CID56947704
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3ncccn3)C(=O)C2)C1
InChIInChI=1S/C27H23FN6O3/c28-20-3-5-21(6-4-20)33-11-8-18-14-19(2-7-23(18)33)26(36)32-15-22(16-32)31-12-13-34(24(35)17-31)27(37)25-29-9-1-10-30-25/h1-11,14,22H,12-13,15-17H2
InChIKeyVGWRQPNZOHATJW-UHFFFAOYSA-N
XLogP2.37
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-pyrimidin-2-ylpiperazin-2-one
CID 66823546
4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(1,3-thiazole-2-carbonyl)piperazin-2-one
CID 56947705
1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one
CID 56947954
phenyl-[4-[1-(1-pyridin-4-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840026
phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840009
[4-[1-[6-fluoro-1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840299
[1-(6-methyl-3-pyridinyl)indol-5-yl]-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71231955
4-[5-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]indol-1-yl]benzonitrile
CID 66840110
(1-pyrimidin-2-ylindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839937
[1-(4-fluorophenyl)indol-5-yl]-phenylmethanone
CID 134096101
N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56925181
4-(5-fluoroindol-1-yl)benzoic acid
CID 56689281

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one?
The IUPAC name of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one (CID 56947704) is 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one?
The canonical SMILES for 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one is O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3ncccn3)C(=O)C2)C1.
What is the InChIKey of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one?
The InChIKey is VGWRQPNZOHATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c28-20-3-5-21(6-4-20)33-11-8-18-14-19(2-7-23(18)33)26(36)32-15-22(16-32)31-12-13-34(24(35)17-31)27(37)25-29-9-1-10-30-25/h1-11,14,22H,12-13,15-17H2.
What are the key properties of 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one?
4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one has a molecular weight of 498.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-(pyrimidine-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 56947704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).