(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one

C19H18ClN7O — CID 171795492

IUPAC(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1cnncc1-c1nc(N2C(=O)[C@H](Cc3ccc(Cl)nc3)[C@@H]3[C@H](C)[C@@H]32)n[nH]1
InChIInChI=1S/C19H18ClN7O/c1-9-6-22-23-8-13(9)17-24-19(26-25-17)27-16-10(2)15(16)12(18(27)28)5-11-3-4-14(20)21-7-11/h3-4,6-8,10,12,15-16H,5H2,1-2H3,(H,24,25,26)/t10-,12+,15-,16-/m0/s1
InChIKeyRURUTNPJSWLXPX-VVBGDLBDSA-N
MW395.85 g/mol
LogP2.46
Rot. Bonds4

About (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one

(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 171795492) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID171795492
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1cnncc1-c1nc(N2C(=O)[C@H](Cc3ccc(Cl)nc3)[C@@H]3[C@H](C)[C@@H]32)n[nH]1
InChIInChI=1S/C19H18ClN7O/c1-9-6-22-23-8-13(9)17-24-19(26-25-17)27-16-10(2)15(16)12(18(27)28)5-11-3-4-14(20)21-7-11/h3-4,6-8,10,12,15-16H,5H2,1-2H3,(H,24,25,26)/t10-,12+,15-,16-/m0/s1
InChIKeyRURUTNPJSWLXPX-VVBGDLBDSA-N
XLogP2.46
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one (CID 171795492) is (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one is Cc1cnncc1-c1nc(N2C(=O)[C@H](Cc3ccc(Cl)nc3)[C@@H]3[C@H](C)[C@@H]32)n[nH]1.
What is the InChIKey of (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is RURUTNPJSWLXPX-VVBGDLBDSA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-9-6-22-23-8-13(9)17-24-19(26-25-17)27-16-10(2)15(16)12(18(27)28)5-11-3-4-14(20)21-7-11/h3-4,6-8,10,12,15-16H,5H2,1-2H3,(H,24,25,26)/t10-,12+,15-,16-/m0/s1.
What are the key properties of (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 395.85 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 171795492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).