3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C28H30ClF2N7O2 — CID 136930158

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCC4C3C4C(C)(F)F)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H30ClF2N7O2/c1-14-3-5-15(6-4-14)13-38-24-19(34-26(38)37-8-7-18-21(23(18)37)28(2,30)31)10-20(25-35-27(39)40-36-25)33-22(24)16-9-17(29)12-32-11-16/h9-12,14-15,18,21,23H,3-8,13H2,1-2H3,(H,35,36,39)
InChIKeyPMGAKTQCQUOMHE-UHFFFAOYSA-N
MW570.04 g/mol
LogP5.80
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136930158) has the molecular formula C28H30ClF2N7O2 and a molecular weight of 570.04 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136930158
Molecular FormulaC28H30ClF2N7O2
Molecular Weight570.04 g/mol
Exact Mass569.21
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCC4C3C4C(C)(F)F)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H30ClF2N7O2/c1-14-3-5-15(6-4-14)13-38-24-19(34-26(38)37-8-7-18-21(23(18)37)28(2,30)31)10-20(25-35-27(39)40-36-25)33-22(24)16-9-17(29)12-32-11-16/h9-12,14-15,18,21,23H,3-8,13H2,1-2H3,(H,35,36,39)
InChIKeyPMGAKTQCQUOMHE-UHFFFAOYSA-N
XLogP5.80
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 136930158) is 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCC4C3C4C(C)(F)F)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PMGAKTQCQUOMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N7O2/c1-14-3-5-15(6-4-14)13-38-24-19(34-26(38)37-8-7-18-21(23(18)37)28(2,30)31)10-20(25-35-27(39)40-36-25)33-22(24)16-9-17(29)12-32-11-16/h9-12,14-15,18,21,23H,3-8,13H2,1-2H3,(H,35,36,39).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 570.04 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[6-(1,1-difluoroethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136930158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).