3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide

C21H21ClN6O2 — CID 160881362

IUPAC3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCc2[nH]cnc21)c1cc(Cc2ccc(N3CC4CC4C3)nc2Cl)no1
InChIInChI=1S/C21H21ClN6O2/c22-20-11(1-4-18(26-20)28-8-12-5-13(12)9-28)6-14-7-17(30-27-14)21(29)25-16-3-2-15-19(16)24-10-23-15/h1,4,7,10,12-13,16H,2-3,5-6,8-9H2,(H,23,24)(H,25,29)/t12?,13?,16-/m1/s1
InChIKeyJOTFPLCGDMCTRL-SEEARECTSA-N
MW424.89 g/mol
LogP2.91
Rot. Bonds5

About 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide

3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide (PubChem CID 160881362) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide
PubChem CID160881362
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCc2[nH]cnc21)c1cc(Cc2ccc(N3CC4CC4C3)nc2Cl)no1
InChIInChI=1S/C21H21ClN6O2/c22-20-11(1-4-18(26-20)28-8-12-5-13(12)9-28)6-14-7-17(30-27-14)21(29)25-16-3-2-15-19(16)24-10-23-15/h1,4,7,10,12-13,16H,2-3,5-6,8-9H2,(H,23,24)(H,25,29)/t12?,13?,16-/m1/s1
InChIKeyJOTFPLCGDMCTRL-SEEARECTSA-N
XLogP2.91
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide (CID 160881362) is 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide is O=C(N[C@@H]1CCc2[nH]cnc21)c1cc(Cc2ccc(N3CC4CC4C3)nc2Cl)no1.
What is the InChIKey of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is JOTFPLCGDMCTRL-SEEARECTSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c22-20-11(1-4-18(26-20)28-8-12-5-13(12)9-28)6-14-7-17(30-27-14)21(29)25-16-3-2-15-19(16)24-10-23-15/h1,4,7,10,12-13,16H,2-3,5-6,8-9H2,(H,23,24)(H,25,29)/t12?,13?,16-/m1/s1.
What are the key properties of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide?
3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]-N-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 160881362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).