[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C21H26FN5O — CID 170636410

IUPAC[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(N3CCC(F)C3)cc2)C1)N1CC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C21H26FN5O/c22-18-7-10-25(14-18)19-3-1-15(2-4-19)17-12-27(13-17)21(28)26-9-6-16(11-26)20-5-8-23-24-20/h1-5,8,16-18H,6-7,9-14H2,(H,23,24)/t16-,18?/m0/s1
InChIKeyPEUDURWCOIMCJJ-ATNAJCNCSA-N
MW383.47 g/mol
LogP2.97
Rot. Bonds3

About [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636410) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636410
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(N3CCC(F)C3)cc2)C1)N1CC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C21H26FN5O/c22-18-7-10-25(14-18)19-3-1-15(2-4-19)17-12-27(13-17)21(28)26-9-6-16(11-26)20-5-8-23-24-20/h1-5,8,16-18H,6-7,9-14H2,(H,23,24)/t16-,18?/m0/s1
InChIKeyPEUDURWCOIMCJJ-ATNAJCNCSA-N
XLogP2.97
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(oxolan-3-yl)phenyl]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636399
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124952781
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636346
3-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 125001259
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
pyrazin-2-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841608
2-(1-hydroxycyclohexyl)-1-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 95845969
isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636429

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636410) is [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(c2ccc(N3CCC(F)C3)cc2)C1)N1CC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PEUDURWCOIMCJJ-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H26FN5O/c22-18-7-10-25(14-18)19-3-1-15(2-4-19)17-12-27(13-17)21(28)26-9-6-16(11-26)20-5-8-23-24-20/h1-5,8,16-18H,6-7,9-14H2,(H,23,24)/t16-,18?/m0/s1.
What are the key properties of [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 383.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).