2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H31ClFN5O6 — CID 145225952

IUPAC2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)COC(=O)N1[C@@H](COc2cc(Cl)c(-c3noc(-c4cnc(OC(C)C)c(C#N)c4)n3)cc2F)COC1(C)C
InChIInChI=1S/C28H31ClFN5O6/c1-15(2)12-38-27(36)35-19(14-39-28(35,5)6)13-37-23-9-21(29)20(8-22(23)30)24-33-26(41-34-24)18-7-17(10-31)25(32-11-18)40-16(3)4/h7-9,11,15-16,19H,12-14H2,1-6H3/t19-/m0/s1
InChIKeyFBXVITGOAYRQKA-IBGZPJMESA-N
MW588.04 g/mol
LogP5.86
Rot. Bonds9

About 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 145225952) has the molecular formula C28H31ClFN5O6 and a molecular weight of 588.04 g/mol. Its IUPAC name is 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID145225952
Molecular FormulaC28H31ClFN5O6
Molecular Weight588.04 g/mol
Exact Mass587.19
IUPAC Name2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)COC(=O)N1[C@@H](COc2cc(Cl)c(-c3noc(-c4cnc(OC(C)C)c(C#N)c4)n3)cc2F)COC1(C)C
InChIInChI=1S/C28H31ClFN5O6/c1-15(2)12-38-27(36)35-19(14-39-28(35,5)6)13-37-23-9-21(29)20(8-22(23)30)24-33-26(41-34-24)18-7-17(10-31)25(32-11-18)40-16(3)4/h7-9,11,15-16,19H,12-14H2,1-6H3/t19-/m0/s1
InChIKeyFBXVITGOAYRQKA-IBGZPJMESA-N
XLogP5.86
TPSA132.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.04
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 145225952) is 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)COC(=O)N1[C@@H](COc2cc(Cl)c(-c3noc(-c4cnc(OC(C)C)c(C#N)c4)n3)cc2F)COC1(C)C.
What is the InChIKey of 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FBXVITGOAYRQKA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31ClFN5O6/c1-15(2)12-38-27(36)35-19(14-39-28(35,5)6)13-37-23-9-21(29)20(8-22(23)30)24-33-26(41-34-24)18-7-17(10-31)25(32-11-18)40-16(3)4/h7-9,11,15-16,19H,12-14H2,1-6H3/t19-/m0/s1.
What are the key properties of 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 588.04 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S)-4-[[5-chloro-4-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145225952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).