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

C17H16F4N4O — CID 134563891

IUPAC[(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CC(F)(F)C[C@H]1CF
InChIInChI=1S/C17H16F4N4O/c18-8-11-7-17(20,21)9-24(11)16(26)14-22-15-12(19)6-13(25(15)23-14)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12-,13-/m0/s1
InChIKeyNVAOGSBYGQQIJC-AVGNSLFASA-N
MW368.33 g/mol
LogP3.10
Rot. Bonds3

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

[(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 134563891) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563891
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name[(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CC(F)(F)C[C@H]1CF
InChIInChI=1S/C17H16F4N4O/c18-8-11-7-17(20,21)9-24(11)16(26)14-22-15-12(19)6-13(25(15)23-14)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12-,13-/m0/s1
InChIKeyNVAOGSBYGQQIJC-AVGNSLFASA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-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 [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563891) is [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CC(F)(F)C[C@H]1CF.
What is the InChIKey of [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is NVAOGSBYGQQIJC-AVGNSLFASA-N. The full InChI is InChI=1S/C17H16F4N4O/c18-8-11-7-17(20,21)9-24(11)16(26)14-22-15-12(19)6-13(25(15)23-14)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12-,13-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
[(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 368.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-(fluoromethyl)pyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 134563891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).