(5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C19H19F4N5O2 — CID 134607497

IUPAC(5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCCC(F)(F)[C@H]1CCc2nc(C(=O)N[C@H]3CCc4cc(F)cc(F)c4NC3=O)nn21
InChIInChI=1S/C19H19F4N5O2/c1-2-19(22,23)13-5-6-14-25-16(27-28(13)14)18(30)24-12-4-3-9-7-10(20)8-11(21)15(9)26-17(12)29/h7-8,12-13H,2-6H2,1H3,(H,24,30)(H,26,29)/t12-,13+/m0/s1
InChIKeyQXQZMKJGZCKWNO-QWHCGFSZSA-N
MW425.39 g/mol
LogP2.77
Rot. Bonds4

About (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

(5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134607497) has the molecular formula C19H19F4N5O2 and a molecular weight of 425.39 g/mol. Its IUPAC name is (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134607497
Molecular FormulaC19H19F4N5O2
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC Name(5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCCC(F)(F)[C@H]1CCc2nc(C(=O)N[C@H]3CCc4cc(F)cc(F)c4NC3=O)nn21
InChIInChI=1S/C19H19F4N5O2/c1-2-19(22,23)13-5-6-14-25-16(27-28(13)14)18(30)24-12-4-3-9-7-10(20)8-11(21)15(9)26-17(12)29/h7-8,12-13H,2-6H2,1H3,(H,24,30)(H,26,29)/t12-,13+/m0/s1
InChIKeyQXQZMKJGZCKWNO-QWHCGFSZSA-N
XLogP2.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134607497) is (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is CCC(F)(F)[C@H]1CCc2nc(C(=O)N[C@H]3CCc4cc(F)cc(F)c4NC3=O)nn21.
What is the InChIKey of (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is QXQZMKJGZCKWNO-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H19F4N5O2/c1-2-19(22,23)13-5-6-14-25-16(27-28(13)14)18(30)24-12-4-3-9-7-10(20)8-11(21)15(9)26-17(12)29/h7-8,12-13H,2-6H2,1H3,(H,24,30)(H,26,29)/t12-,13+/m0/s1.
What are the key properties of (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134607497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).