2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile

C18H19FN4O — CID 137412545

IUPAC2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)C3(CC#N)CC3)nn21
InChIInChI=1S/C18H19FN4O/c1-3-4-5-6-12(2)14-11-13(19)17-21-16(22-23(14)17)15(24)18(7-8-18)9-10-20/h3-6,13-14H,2,7-9,11H2,1H3/b4-3-,6-5-/t13-,14-/m0/s1
InChIKeyLXVUQGNJWFVVRT-SVUDMHSJSA-N
MW326.38 g/mol
LogP3.80
Rot. Bonds6

About 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile

2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile (PubChem CID 137412545) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile
PubChem CID137412545
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)C3(CC#N)CC3)nn21
InChIInChI=1S/C18H19FN4O/c1-3-4-5-6-12(2)14-11-13(19)17-21-16(22-23(14)17)15(24)18(7-8-18)9-10-20/h3-6,13-14H,2,7-9,11H2,1H3/b4-3-,6-5-/t13-,14-/m0/s1
InChIKeyLXVUQGNJWFVVRT-SVUDMHSJSA-N
XLogP3.80
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile (CID 137412545) is 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile is C=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(=O)C3(CC#N)CC3)nn21.
What is the InChIKey of 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile?
The InChIKey is LXVUQGNJWFVVRT-SVUDMHSJSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-3-4-5-6-12(2)14-11-13(19)17-21-16(22-23(14)17)15(24)18(7-8-18)9-10-20/h3-6,13-14H,2,7-9,11H2,1H3/b4-3-,6-5-/t13-,14-/m0/s1.
What are the key properties of 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile?
2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile has a molecular weight of 326.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5S,7S)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 137412545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).