[(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

C23H25FN4O2 — CID 163584638

IUPAC[(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
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)N4CCC(Oc5ccccc5)C4)nn32)C=CC=CC1
InChIInChI=1S/C23H25FN4O2/c1-23(11-6-3-7-12-23)19-14-18(24)21-25-20(26-28(19)21)22(29)27-13-10-17(15-27)30-16-8-4-2-5-9-16/h2-9,11,17-19H,10,12-15H2,1H3/t17?,18-,19-,23?/m0/s1
InChIKeyGKMFCGANBBRONH-ZVLZEYJHSA-N
MW408.48 g/mol
LogP4.05
Rot. Bonds4

About [(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

[(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 (PubChem CID 163584638) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163584638
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name[(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
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)N4CCC(Oc5ccccc5)C4)nn32)C=CC=CC1
InChIInChI=1S/C23H25FN4O2/c1-23(11-6-3-7-12-23)19-14-18(24)21-25-20(26-28(19)21)22(29)27-13-10-17(15-27)30-16-8-4-2-5-9-16/h2-9,11,17-19H,10,12-15H2,1H3/t17?,18-,19-,23?/m0/s1
InChIKeyGKMFCGANBBRONH-ZVLZEYJHSA-N
XLogP4.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11071721, Example 77
CID 134563898
(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 131927313
(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
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1-[4-(2-fluorophenoxy)piperidin-1-yl]ethanone
CID 46957597
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
CID 46969612
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 53521375
2-(3-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 128983655
2-(2-fluoro-5-methylphenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 128983667
2-(4-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 128983724
2-(2-fluorophenoxy)-1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 128983860
1-[2-[5-[(3-Fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
CID 131918048
2-(3-{3-[(4-fluorophenoxy)methyl]-1-isopropyl-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide
CID 131930223

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1([C@@H]2C[C@H](F)c3nc(C(=O)N4CCC(Oc5ccccc5)C4)nn32)C=CC=CC1.
What is the InChIKey of [(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?
The InChIKey is GKMFCGANBBRONH-ZVLZEYJHSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-23(11-6-3-7-12-23)19-14-18(24)21-25-20(26-28(19)21)22(29)27-13-10-17(15-27)30-16-8-4-2-5-9-16/h2-9,11,17-19H,10,12-15H2,1H3/t17?,18-,19-,23?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 408.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163584638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).