3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C31H42ClN7O4 — CID 90684120

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOCCO[C@@H]1C[C@@H](C(C)C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1
InChIInChI=1S/C31H42ClN7O4/c1-18(2)26-12-23(42-10-9-41-4)17-38(26)30-35-24-13-25(29-36-31(40)43-37-29)34-27(21-11-22(32)15-33-14-21)28(24)39(30)16-20-7-5-19(3)6-8-20/h11,13-15,18-20,23,26,29,37H,5-10,12,16-17H2,1-4H3,(H,36,40)/t19?,20?,23-,26+,29?/m1/s1
InChIKeyLQCXFYOVSPQKMG-ZUYAOHHISA-N
MW612.18 g/mol
LogP5.48
Rot. Bonds10

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684120) has the molecular formula C31H42ClN7O4 and a molecular weight of 612.18 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684120
Molecular FormulaC31H42ClN7O4
Molecular Weight612.18 g/mol
Exact Mass611.30
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOCCO[C@@H]1C[C@@H](C(C)C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1
InChIInChI=1S/C31H42ClN7O4/c1-18(2)26-12-23(42-10-9-41-4)17-38(26)30-35-24-13-25(29-36-31(40)43-37-29)34-27(21-11-22(32)15-33-14-21)28(24)39(30)16-20-7-5-19(3)6-8-20/h11,13-15,18-20,23,26,29,37H,5-10,12,16-17H2,1-4H3,(H,36,40)/t19?,20?,23-,26+,29?/m1/s1
InChIKeyLQCXFYOVSPQKMG-ZUYAOHHISA-N
XLogP5.48
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.18
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684120) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is COCCO[C@@H]1C[C@@H](C(C)C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is LQCXFYOVSPQKMG-ZUYAOHHISA-N. The full InChI is InChI=1S/C31H42ClN7O4/c1-18(2)26-12-23(42-10-9-41-4)17-38(26)30-35-24-13-25(29-36-31(40)43-37-29)34-27(21-11-22(32)15-33-14-21)28(24)39(30)16-20-7-5-19(3)6-8-20/h11,13-15,18-20,23,26,29,37H,5-10,12,16-17H2,1-4H3,(H,36,40)/t19?,20?,23-,26+,29?/m1/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 612.18 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).