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

C29H31ClFN7O2 — CID 90684202

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cccnc1C(C)(F)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H31ClFN7O2/c1-16-6-8-18(9-7-16)15-38-24-21(35-27(38)29(3,31)25-17(2)5-4-10-33-25)12-22(26-36-28(39)40-37-26)34-23(24)19-11-20(30)14-32-13-19/h4-5,10-14,16,18,26,37H,6-9,15H2,1-3H3,(H,36,39)
InChIKeyBVWLOFNAHVZDCK-UHFFFAOYSA-N
MW564.07 g/mol
LogP6.15
Rot. Bonds6

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

3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684202) has the molecular formula C29H31ClFN7O2 and a molecular weight of 564.07 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-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-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684202
Molecular FormulaC29H31ClFN7O2
Molecular Weight564.07 g/mol
Exact Mass563.22
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cccnc1C(C)(F)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H31ClFN7O2/c1-16-6-8-18(9-7-16)15-38-24-21(35-27(38)29(3,31)25-17(2)5-4-10-33-25)12-22(26-36-28(39)40-37-26)34-23(24)19-11-20(30)14-32-13-19/h4-5,10-14,16,18,26,37H,6-9,15H2,1-3H3,(H,36,39)
InChIKeyBVWLOFNAHVZDCK-UHFFFAOYSA-N
XLogP6.15
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.07
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-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-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-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-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684202) is 3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-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-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-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-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is Cc1cccnc1C(C)(F)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is BVWLOFNAHVZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O2/c1-16-6-8-18(9-7-16)15-38-24-21(35-27(38)29(3,31)25-17(2)5-4-10-33-25)12-22(26-36-28(39)40-37-26)34-23(24)19-11-20(30)14-32-13-19/h4-5,10-14,16,18,26,37H,6-9,15H2,1-3H3,(H,36,39).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 564.07 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).