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

C31H37ClF2N8O3 — CID 90684172

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)C4CC4(F)F)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H37ClF2N8O3/c1-16-4-6-19(7-5-16)15-41-26-23(9-24(27-38-30(44)45-39-27)36-25(26)20-8-21(32)12-35-11-20)37-29(41)42-17(2)13-40(14-18(42)3)28(43)22-10-31(22,33)34/h8-9,11-12,16-19,22,27,39H,4-7,10,13-15H2,1-3H3,(H,38,44)/t16?,17-,18-,19?,22?,27?/m1/s1
InChIKeyWYDGVQZWVMDOQD-LGURSCPWSA-N
MW643.14 g/mol
LogP5.30
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684172) has the molecular formula C31H37ClF2N8O3 and a molecular weight of 643.14 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684172
Molecular FormulaC31H37ClF2N8O3
Molecular Weight643.14 g/mol
Exact Mass642.26
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)C4CC4(F)F)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H37ClF2N8O3/c1-16-4-6-19(7-5-16)15-41-26-23(9-24(27-38-30(44)45-39-27)36-25(26)20-8-21(32)12-35-11-20)37-29(41)42-17(2)13-40(14-18(42)3)28(43)22-10-31(22,33)34/h8-9,11-12,16-19,22,27,39H,4-7,10,13-15H2,1-3H3,(H,38,44)/t16?,17-,18-,19?,22?,27?/m1/s1
InChIKeyWYDGVQZWVMDOQD-LGURSCPWSA-N
XLogP5.30
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684172) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3[C@H](C)CN(C(=O)C4CC4(F)F)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,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is WYDGVQZWVMDOQD-LGURSCPWSA-N. The full InChI is InChI=1S/C31H37ClF2N8O3/c1-16-4-6-19(7-5-16)15-41-26-23(9-24(27-38-30(44)45-39-27)36-25(26)20-8-21(32)12-35-11-20)37-29(41)42-17(2)13-40(14-18(42)3)28(43)22-10-31(22,33)34/h8-9,11-12,16-19,22,27,39H,4-7,10,13-15H2,1-3H3,(H,38,44)/t16?,17-,18-,19?,22?,27?/m1/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-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-[(2R,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 643.14 g/mol, XLogP of 5.30, 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,6R)-4-(2,2-difluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).