3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C32H33ClFN7O2 — CID 136930159

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCCCC3c3ccccc3F)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C32H33ClFN7O2/c1-19-9-11-20(12-10-19)18-41-29-25(37-31(41)40-13-5-4-8-27(40)23-6-2-3-7-24(23)34)15-26(30-38-32(42)43-39-30)36-28(29)21-14-22(33)17-35-16-21/h2-3,6-7,14-17,19-20,27H,4-5,8-13,18H2,1H3,(H,38,39,42)
InChIKeyIPVRQFXIBXLGDS-UHFFFAOYSA-N
MW602.11 g/mol
LogP7.19
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-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-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136930159) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-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-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136930159
Molecular FormulaC32H33ClFN7O2
Molecular Weight602.11 g/mol
Exact Mass601.24
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCCCC3c3ccccc3F)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C32H33ClFN7O2/c1-19-9-11-20(12-10-19)18-41-29-25(37-31(41)40-13-5-4-8-27(40)23-6-2-3-7-24(23)34)15-26(30-38-32(42)43-39-30)36-28(29)21-14-22(33)17-35-16-21/h2-3,6-7,14-17,19-20,27H,4-5,8-13,18H2,1H3,(H,38,39,42)
InChIKeyIPVRQFXIBXLGDS-UHFFFAOYSA-N
XLogP7.19
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-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-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 136930159) is 3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-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-[2-(2-fluorophenyl)piperidin-1-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-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCCCC3c3ccccc3F)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IPVRQFXIBXLGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-19-9-11-20(12-10-19)18-41-29-25(37-31(41)40-13-5-4-8-27(40)23-6-2-3-7-24(23)34)15-26(30-38-32(42)43-39-30)36-28(29)21-14-22(33)17-35-16-21/h2-3,6-7,14-17,19-20,27H,4-5,8-13,18H2,1H3,(H,38,39,42).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[2-(2-fluorophenyl)piperidin-1-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-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 602.11 g/mol, XLogP of 7.19, 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-[2-(2-fluorophenyl)piperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136930159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).