[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C19H16F4N6O — CID 134563975

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C19H16F4N6O/c20-12-10-13(11-4-2-1-3-5-11)28-17(12)25-16(26-28)18(30)27-9-7-14(19(21,22)23)29-15(27)6-8-24-29/h1-6,8,12-14H,7,9-10H2/t12-,13-,14?/m0/s1
InChIKeySBVPUOCCQWKQEL-RFHHWMCGSA-N
MW420.37 g/mol
LogP3.63
Rot. Bonds2

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

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 134563975) has the molecular formula C19H16F4N6O and a molecular weight of 420.37 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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID134563975
Molecular FormulaC19H16F4N6O
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C19H16F4N6O/c20-12-10-13(11-4-2-1-3-5-11)28-17(12)25-16(26-28)18(30)27-9-7-14(19(21,22)23)29-15(27)6-8-24-29/h1-6,8,12-14H,7,9-10H2/t12-,13-,14?/m0/s1
InChIKeySBVPUOCCQWKQEL-RFHHWMCGSA-N
XLogP3.63
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 134563975) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC(C(F)(F)F)n2nccc21.
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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is SBVPUOCCQWKQEL-RFHHWMCGSA-N. The full InChI is InChI=1S/C19H16F4N6O/c20-12-10-13(11-4-2-1-3-5-11)28-17(12)25-16(26-28)18(30)27-9-7-14(19(21,22)23)29-15(27)6-8-24-29/h1-6,8,12-14H,7,9-10H2/t12-,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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 420.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 134563975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).