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

C19H17ClN6O — CID 171795519

IUPAC(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
SMILESC[C@H]1[C@@H]2[C@H]1N(c1n[nH]c(-c3ccncc3)n1)C(=O)[C@@H]2Cc1ccc(Cl)nc1
InChIInChI=1S/C19H17ClN6O/c1-10-15-13(8-11-2-3-14(20)22-9-11)18(27)26(16(10)15)19-23-17(24-25-19)12-4-6-21-7-5-12/h2-7,9-10,13,15-16H,8H2,1H3,(H,23,24,25)/t10-,13+,15-,16-/m0/s1
InChIKeyDFUAIUBOIZHZCK-UXVLEFJLSA-N
MW380.84 g/mol
LogP2.76
Rot. Bonds4

About (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 171795519) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID171795519
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
SMILESC[C@H]1[C@@H]2[C@H]1N(c1n[nH]c(-c3ccncc3)n1)C(=O)[C@@H]2Cc1ccc(Cl)nc1
InChIInChI=1S/C19H17ClN6O/c1-10-15-13(8-11-2-3-14(20)22-9-11)18(27)26(16(10)15)19-23-17(24-25-19)12-4-6-21-7-5-12/h2-7,9-10,13,15-16H,8H2,1H3,(H,23,24,25)/t10-,13+,15-,16-/m0/s1
InChIKeyDFUAIUBOIZHZCK-UXVLEFJLSA-N
XLogP2.76
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-pyridin-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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one (CID 171795519) is (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-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-pyridin-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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one is C[C@H]1[C@@H]2[C@H]1N(c1n[nH]c(-c3ccncc3)n1)C(=O)[C@@H]2Cc1ccc(Cl)nc1.
What is the InChIKey of (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is DFUAIUBOIZHZCK-UXVLEFJLSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-10-15-13(8-11-2-3-14(20)22-9-11)18(27)26(16(10)15)19-23-17(24-25-19)12-4-6-21-7-5-12/h2-7,9-10,13,15-16H,8H2,1H3,(H,23,24,25)/t10-,13+,15-,16-/m0/s1.
What are the key properties of (1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 380.84 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 171795519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).