[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C18H18F4N4O — CID 134563842

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESC[C@H]1[C@@H](C(F)(F)F)CCN1C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C18H18F4N4O/c1-10-12(18(20,21)22)7-8-25(10)17(27)15-23-16-13(19)9-14(26(16)24-15)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12-,13-,14-/m0/s1
InChIKeyLVYUHWSBDCCOKI-PYJNHQTQSA-N
MW382.36 g/mol
LogP3.69
Rot. Bonds2

About [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 134563842) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID134563842
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESC[C@H]1[C@@H](C(F)(F)F)CCN1C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C18H18F4N4O/c1-10-12(18(20,21)22)7-8-25(10)17(27)15-23-16-13(19)9-14(26(16)24-15)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12-,13-,14-/m0/s1
InChIKeyLVYUHWSBDCCOKI-PYJNHQTQSA-N
XLogP3.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 134563842) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is C[C@H]1[C@@H](C(F)(F)F)CCN1C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LVYUHWSBDCCOKI-PYJNHQTQSA-N. The full InChI is InChI=1S/C18H18F4N4O/c1-10-12(18(20,21)22)7-8-25(10)17(27)15-23-16-13(19)9-14(26(16)24-15)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12-,13-,14-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 382.36 g/mol, XLogP of 3.69, 2 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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134563842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).