1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone

C18H21FN4O2 — CID 167231799

IUPAC1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)c2nc3n(n2)[C@H](C2(C)C=CC=CC2)C[C@@H]3F)C1
InChIInChI=1S/C18H21FN4O2/c1-11(24)22-9-12(10-22)15(25)16-20-17-13(19)8-14(23(17)21-16)18(2)6-4-3-5-7-18/h3-6,12-14H,7-10H2,1-2H3/t13-,14-,18?/m0/s1
InChIKeyQWSQJCCYXLYWSL-QPKCZYJBSA-N
MW344.39 g/mol
LogP2.42
Rot. Bonds3

About 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone

1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone (PubChem CID 167231799) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone
PubChem CID167231799
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)c2nc3n(n2)[C@H](C2(C)C=CC=CC2)C[C@@H]3F)C1
InChIInChI=1S/C18H21FN4O2/c1-11(24)22-9-12(10-22)15(25)16-20-17-13(19)8-14(23(17)21-16)18(2)6-4-3-5-7-18/h3-6,12-14H,7-10H2,1-2H3/t13-,14-,18?/m0/s1
InChIKeyQWSQJCCYXLYWSL-QPKCZYJBSA-N
XLogP2.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone (CID 167231799) is 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)c2nc3n(n2)[C@H](C2(C)C=CC=CC2)C[C@@H]3F)C1.
What is the InChIKey of 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone?
The InChIKey is QWSQJCCYXLYWSL-QPKCZYJBSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11(24)22-9-12(10-22)15(25)16-20-17-13(19)8-14(23(17)21-16)18(2)6-4-3-5-7-18/h3-6,12-14H,7-10H2,1-2H3/t13-,14-,18?/m0/s1.
What are the key properties of 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone?
1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 344.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 167231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).