[(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]-[(1S,2S)-2-methylcyclopropyl]methanone

C17H20FN3O — CID 137412632

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]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)c1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C17H20FN3O/c1-10-8-11(10)14(22)15-19-16-12(18)9-13(21(16)20-15)17(2)6-4-3-5-7-17/h3-6,10-13H,7-9H2,1-2H3/t10-,11-,12-,13-,17?/m0/s1
InChIKeyLZHTXKQODPZZHS-VRCDSFHUSA-N
MW301.36 g/mol
LogP3.59
Rot. Bonds3

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]-[(1S,2S)-2-methylcyclopropyl]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]-[(1S,2S)-2-methylcyclopropyl]methanone (PubChem CID 137412632) has the molecular formula C17H20FN3O and a molecular weight of 301.36 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]-[(1S,2S)-2-methylcyclopropyl]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]-[(1S,2S)-2-methylcyclopropyl]methanone
PubChem CID137412632
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
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]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)c1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C17H20FN3O/c1-10-8-11(10)14(22)15-19-16-12(18)9-13(21(16)20-15)17(2)6-4-3-5-7-17/h3-6,10-13H,7-9H2,1-2H3/t10-,11-,12-,13-,17?/m0/s1
InChIKeyLZHTXKQODPZZHS-VRCDSFHUSA-N
XLogP3.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-[(1S,2S)-2-methylcyclopropyl]methanone with MolForge

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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]-[(1S,2S)-2-methylcyclopropyl]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]-[(1S,2S)-2-methylcyclopropyl]methanone (CID 137412632) 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]-[(1S,2S)-2-methylcyclopropyl]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]-[(1S,2S)-2-methylcyclopropyl]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]-[(1S,2S)-2-methylcyclopropyl]methanone is C[C@H]1C[C@@H]1C(=O)c1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F.
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]-[(1S,2S)-2-methylcyclopropyl]methanone?
The InChIKey is LZHTXKQODPZZHS-VRCDSFHUSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-10-8-11(10)14(22)15-19-16-12(18)9-13(21(16)20-15)17(2)6-4-3-5-7-17/h3-6,10-13H,7-9H2,1-2H3/t10-,11-,12-,13-,17?/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]-[(1S,2S)-2-methylcyclopropyl]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]-[(1S,2S)-2-methylcyclopropyl]methanone has a molecular weight of 301.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-[(1S,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 137412632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).