[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C20H20ClN7O2 — CID 175975053

IUPAC[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2cnc(Oc3ccccc3Cl)cn2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C20H20ClN7O2/c21-15-3-1-2-4-18(15)30-19-9-22-16(7-23-19)14-11-28(12-14)20(29)27-6-5-13(10-27)17-8-24-26-25-17/h1-4,7-9,13-14H,5-6,10-12H2,(H,24,25,26)/t13-/m0/s1
InChIKeyIKHUGRQLWPOAOE-ZDUSSCGKSA-N
MW425.88 g/mol
LogP3.05
Rot. Bonds4

About [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975053) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175975053
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2cnc(Oc3ccccc3Cl)cn2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C20H20ClN7O2/c21-15-3-1-2-4-18(15)30-19-9-22-16(7-23-19)14-11-28(12-14)20(29)27-6-5-13(10-27)17-8-24-26-25-17/h1-4,7-9,13-14H,5-6,10-12H2,(H,24,25,26)/t13-/m0/s1
InChIKeyIKHUGRQLWPOAOE-ZDUSSCGKSA-N
XLogP3.05
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636437
[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975470
(4-phenoxyphenyl)-[3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 166270023
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838076
2-chloro-1-[3-[3-(2-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 175658243
(2S)-4-[[5-(2-chlorophenoxy)pyrazin-2-yl]methyl]-N-methylmorpholine-2-carboxamide
CID 146526470
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831744
1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110261548
[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 3-[6-(2-chlorophenoxy)-3-pyridinyl]azetidine-1-carboxylate
CID 162745775
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
3-chloro-1-[3-[3-(2-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 175654669

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175975053) is [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(c2cnc(Oc3ccccc3Cl)cn2)C1)N1CC[C@H](c2cn[nH]n2)C1.
What is the InChIKey of [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is IKHUGRQLWPOAOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c21-15-3-1-2-4-18(15)30-19-9-22-16(7-23-19)14-11-28(12-14)20(29)27-6-5-13(10-27)17-8-24-26-25-17/h1-4,7-9,13-14H,5-6,10-12H2,(H,24,25,26)/t13-/m0/s1.
What are the key properties of [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 425.88 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).