methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate

C28H29ClFN5O5 — CID 134823293

IUPACmethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)N1C(=O)CC(Nc2ccc(Oc3ccc(F)nc3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H29ClFN5O5/c1-16(27(37)39-4)18(3)35-26(36)13-25(34(28(35)38)15-19-5-7-20(29)8-6-19)33-24-12-10-22(17(2)32-24)40-21-9-11-23(30)31-14-21/h5-12,14,16,18,25H,13,15H2,1-4H3,(H,32,33)/t16-,18+,25?/m1/s1
InChIKeyOYEHINKDQNTFBW-VUOBHVMASA-N
MW570.02 g/mol
LogP5.16
Rot. Bonds9

About methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate (PubChem CID 134823293) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
PubChem CID134823293
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Namemethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)N1C(=O)CC(Nc2ccc(Oc3ccc(F)nc3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H29ClFN5O5/c1-16(27(37)39-4)18(3)35-26(36)13-25(34(28(35)38)15-19-5-7-20(29)8-6-19)33-24-12-10-22(17(2)32-24)40-21-9-11-23(30)31-14-21/h5-12,14,16,18,25H,13,15H2,1-4H3,(H,32,33)/t16-,18+,25?/m1/s1
InChIKeyOYEHINKDQNTFBW-VUOBHVMASA-N
XLogP5.16
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
The IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate (CID 134823293) is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate is COC(=O)[C@H](C)[C@H](C)N1C(=O)CC(Nc2ccc(Oc3ccc(F)nc3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
The InChIKey is OYEHINKDQNTFBW-VUOBHVMASA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-16(27(37)39-4)18(3)35-26(36)13-25(34(28(35)38)15-19-5-7-20(29)8-6-19)33-24-12-10-22(17(2)32-24)40-21-9-11-23(30)31-14-21/h5-12,14,16,18,25H,13,15H2,1-4H3,(H,32,33)/t16-,18+,25?/m1/s1.
What are the key properties of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate has a molecular weight of 570.02 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate is sourced from PubChem (CID 134823293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).