cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C15H14F3N3O — CID 174185294

IUPACcyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](C1CC=CC(F)=C1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H14F3N3O/c16-9-3-1-2-8(12(9)18)11-6-10(17)15-19-14(20-21(11)15)13(22)7-4-5-7/h1,3,7-8,10-11H,2,4-6H2/t8?,10-,11-/m0/s1
InChIKeyLJUHGNVHGUIDBB-CSUXEGHOSA-N
MW309.29 g/mol
LogP3.55
Rot. Bonds3

About cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 174185294) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID174185294
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Namecyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](C1CC=CC(F)=C1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H14F3N3O/c16-9-3-1-2-8(12(9)18)11-6-10(17)15-19-14(20-21(11)15)13(22)7-4-5-7/h1,3,7-8,10-11H,2,4-6H2/t8?,10-,11-/m0/s1
InChIKeyLJUHGNVHGUIDBB-CSUXEGHOSA-N
XLogP3.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(5S,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412602
cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137409224
cyclopropyl-[(5R,7R)-7-fluoro-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 154984506
cyclopropyl-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408307
5-cyclopropyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 137408406
cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408330
cyclobutyl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408105
cyclopropyl-[7-fluoro-5-[(2E,4Z)-3-fluorohepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 142515020
[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
CID 137412606
cyclopropyl-[(5S,7R)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 161323358
cyclopropyl-[7-fluoro-5-(3-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412535
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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 174185294) is cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](C1CC=CC(F)=C1F)C[C@@H]2F)C1CC1.
What is the InChIKey of cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is LJUHGNVHGUIDBB-CSUXEGHOSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-9-3-1-2-8(12(9)18)11-6-10(17)15-19-14(20-21(11)15)13(22)7-4-5-7/h1,3,7-8,10-11H,2,4-6H2/t8?,10-,11-/m0/s1.
What are the key properties of cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 309.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 174185294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).