3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C29H29ClF3N7O3 — CID 90684196

IUPAC3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(OCC(F)(F)F)c3ccccn3)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H29ClF3N7O3/c1-16-5-7-17(8-6-16)14-40-24-21(37-27(40)25(42-15-29(31,32)33)20-4-2-3-9-35-20)11-22(26-38-28(41)43-39-26)36-23(24)18-10-19(30)13-34-12-18/h2-4,9-13,16-17,25-26,39H,5-8,14-15H2,1H3,(H,38,41)
InChIKeyNHZWDIQJRAYMLZ-UHFFFAOYSA-N
MW616.04 g/mol
LogP6.28
Rot. Bonds8

About 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684196) has the molecular formula C29H29ClF3N7O3 and a molecular weight of 616.04 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684196
Molecular FormulaC29H29ClF3N7O3
Molecular Weight616.04 g/mol
Exact Mass615.20
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(OCC(F)(F)F)c3ccccn3)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H29ClF3N7O3/c1-16-5-7-17(8-6-16)14-40-24-21(37-27(40)25(42-15-29(31,32)33)20-4-2-3-9-35-20)11-22(26-38-28(41)43-39-26)36-23(24)18-10-19(30)13-34-12-18/h2-4,9-13,16-17,25-26,39H,5-8,14-15H2,1H3,(H,38,41)
InChIKeyNHZWDIQJRAYMLZ-UHFFFAOYSA-N
XLogP6.28
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.04
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)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)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684196) is 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)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)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(OCC(F)(F)F)c3ccccn3)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is NHZWDIQJRAYMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N7O3/c1-16-5-7-17(8-6-16)14-40-24-21(37-27(40)25(42-15-29(31,32)33)20-4-2-3-9-35-20)11-22(26-38-28(41)43-39-26)36-23(24)18-10-19(30)13-34-12-18/h2-4,9-13,16-17,25-26,39H,5-8,14-15H2,1H3,(H,38,41).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 616.04 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[pyridin-2-yl(2,2,2-trifluoroethoxy)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).