[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone

C23H23ClFN5O2 — CID 134686760

IUPAC[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone
SMILESCc1c(Cl)cccc1-c1noc([C@@H]2CCCN2C(=O)c2cc(F)ccc2C2CCNN2)n1
InChIInChI=1S/C23H23ClFN5O2/c1-13-15(4-2-5-18(13)24)21-27-22(32-29-21)20-6-3-11-30(20)23(31)17-12-14(25)7-8-16(17)19-9-10-26-28-19/h2,4-5,7-8,12,19-20,26,28H,3,6,9-11H2,1H3/t19?,20-/m0/s1
InChIKeyHBUZSMQHRJZHTJ-ANYOKISRSA-N
MW455.92 g/mol
LogP4.35
Rot. Bonds4

About [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone (PubChem CID 134686760) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone
PubChem CID134686760
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Name[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone
SMILESCc1c(Cl)cccc1-c1noc([C@@H]2CCCN2C(=O)c2cc(F)ccc2C2CCNN2)n1
InChIInChI=1S/C23H23ClFN5O2/c1-13-15(4-2-5-18(13)24)21-27-22(32-29-21)20-6-3-11-30(20)23(31)17-12-14(25)7-8-16(17)19-9-10-26-28-19/h2,4-5,7-8,12,19-20,26,28H,3,6,9-11H2,1H3/t19?,20-/m0/s1
InChIKeyHBUZSMQHRJZHTJ-ANYOKISRSA-N
XLogP4.35
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chloro-5-fluorophenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91906352
[(2S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 91916551
(2-chloro-4-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564219
[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 91888614
(5-chloro-2-fluorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206131
(2-methoxyphenyl)-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53039319
[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 90422209
[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 95057633
[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 53039340
(3-chlorophenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 5188678
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 53039347

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone (CID 134686760) is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone is Cc1c(Cl)cccc1-c1noc([C@@H]2CCCN2C(=O)c2cc(F)ccc2C2CCNN2)n1.
What is the InChIKey of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The InChIKey is HBUZSMQHRJZHTJ-ANYOKISRSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-13-15(4-2-5-18(13)24)21-27-22(32-29-21)20-6-3-11-30(20)23(31)17-12-14(25)7-8-16(17)19-9-10-26-28-19/h2,4-5,7-8,12,19-20,26,28H,3,6,9-11H2,1H3/t19?,20-/m0/s1.
What are the key properties of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone has a molecular weight of 455.92 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone is sourced from PubChem (CID 134686760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).