cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C16H17F2N3O — CID 137412434

IUPACcyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)C4CC4)nn32)C=CC=CC1F
InChIInChI=1S/C16H17F2N3O/c1-16(7-3-2-4-11(16)18)12-8-10(17)15-19-14(20-21(12)15)13(22)9-5-6-9/h2-4,7,9-12H,5-6,8H2,1H3/t10-,11?,12-,16?/m0/s1
InChIKeyMMLQXYMHXHQHOV-IRDPIATMSA-N
MW305.33 g/mol
LogP3.30
Rot. Bonds3

About cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412434) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412434
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namecyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)C4CC4)nn32)C=CC=CC1F
InChIInChI=1S/C16H17F2N3O/c1-16(7-3-2-4-11(16)18)12-8-10(17)15-19-14(20-21(12)15)13(22)9-5-6-9/h2-4,7,9-12H,5-6,8H2,1H3/t10-,11?,12-,16?/m0/s1
InChIKeyMMLQXYMHXHQHOV-IRDPIATMSA-N
XLogP3.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412434) is cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is CC1([C@@H]2C[C@H](F)c3nc(C(=O)C4CC4)nn32)C=CC=CC1F.
What is the InChIKey of cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is MMLQXYMHXHQHOV-IRDPIATMSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-16(7-3-2-4-11(16)18)12-8-10(17)15-19-14(20-21(12)15)13(22)9-5-6-9/h2-4,7,9-12H,5-6,8H2,1H3/t10-,11?,12-,16?/m0/s1.
What are the key properties of cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 305.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137412434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).