(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone

C22H21FN4O2 — CID 134563899

IUPAC(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)CC2F)N1CCC(Oc2ccccc2)C1
InChIInChI=1S/C22H21FN4O2/c23-18-13-19(15-7-3-1-4-8-15)27-21(18)24-20(25-27)22(28)26-12-11-17(14-26)29-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2
InChIKeyNMHHJLLXLUEPFK-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.58
Rot. Bonds4

About (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone

(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone (PubChem CID 134563899) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
PubChem CID134563899
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)CC2F)N1CCC(Oc2ccccc2)C1
InChIInChI=1S/C22H21FN4O2/c23-18-13-19(15-7-3-1-4-8-15)27-21(18)24-20(25-27)22(28)26-12-11-17(14-26)29-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2
InChIKeyNMHHJLLXLUEPFK-UHFFFAOYSA-N
XLogP3.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone with MolForge

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Related Compounds

US11071721, Example 77
CID 134563898
1-{3-[(4-Benzyl-4H-1,2,4-triazol-3-YL)methyl]pyrrolidin-1-YL}-2-(4-fluorophenoxy)ethan-1-one
CID 124041190
[3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone
CID 134788210
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone
CID 71586701
[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-phenoxypyrrolidin-1-yl)methanone
CID 163584638
1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone
CID 110076046
1-[2-(4-Benzyl-4H-1,2,4-triazol-3-YL)-4,4-difluoropyrrolidin-1-YL]-2-phenoxyethan-1-one
CID 132428738
1-[2-(4-Benzyl-4H-1,2,4-triazol-3-YL)-4,4-difluoropyrrolidin-1-YL]-2-(3-methylphenoxy)ethan-1-one
CID 132428750
1-(4,4-Difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-YL}pyrrolidin-1-YL)-2-phenoxyethan-1-one
CID 132428774
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133080396
3-[(2S,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 137952538
3-[(2S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 137952579

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone?
The IUPAC name of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone (CID 134563899) is (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone is O=C(c1nc2n(n1)C(c1ccccc1)CC2F)N1CCC(Oc2ccccc2)C1.
What is the InChIKey of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone?
The InChIKey is NMHHJLLXLUEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-13-19(15-7-3-1-4-8-15)27-21(18)24-20(25-27)22(28)26-12-11-17(14-26)29-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2.
What are the key properties of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone?
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone has a molecular weight of 392.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 134563899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).