3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C31H38ClFN8O3 — CID 90684232

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(C(C)n2c(N3CCN(C(=O)C4(F)CC4)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H38ClFN8O3/c1-17-4-6-20(7-5-17)19(3)41-26-23(36-29(41)40-11-10-39(16-18(40)2)28(42)31(33)8-9-31)13-24(27-37-30(43)44-38-27)35-25(26)21-12-22(32)15-34-14-21/h12-15,17-20,27,38H,4-11,16H2,1-3H3,(H,37,43)/t17?,18-,19?,20?,27?/m1/s1
InChIKeyOQDQGOJJDATVMU-LWLGIHITSA-N
MW625.15 g/mol
LogP5.32
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684232) has the molecular formula C31H38ClFN8O3 and a molecular weight of 625.15 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684232
Molecular FormulaC31H38ClFN8O3
Molecular Weight625.15 g/mol
Exact Mass624.27
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(C(C)n2c(N3CCN(C(=O)C4(F)CC4)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H38ClFN8O3/c1-17-4-6-20(7-5-17)19(3)41-26-23(36-29(41)40-11-10-39(16-18(40)2)28(42)31(33)8-9-31)13-24(27-37-30(43)44-38-27)35-25(26)21-12-22(32)15-34-14-21/h12-15,17-20,27,38H,4-11,16H2,1-3H3,(H,37,43)/t17?,18-,19?,20?,27?/m1/s1
InChIKeyOQDQGOJJDATVMU-LWLGIHITSA-N
XLogP5.32
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]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-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684232) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]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-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(C(C)n2c(N3CCN(C(=O)C4(F)CC4)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is OQDQGOJJDATVMU-LWLGIHITSA-N. The full InChI is InChI=1S/C31H38ClFN8O3/c1-17-4-6-20(7-5-17)19(3)41-26-23(36-29(41)40-11-10-39(16-18(40)2)28(42)31(33)8-9-31)13-24(27-37-30(43)44-38-27)35-25(26)21-12-22(32)15-34-14-21/h12-15,17-20,27,38H,4-11,16H2,1-3H3,(H,37,43)/t17?,18-,19?,20?,27?/m1/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 625.15 g/mol, XLogP of 5.32, 6 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)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).