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

C27H27ClFN5O5 — CID 134823310

IUPACmethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H27ClFN5O5/c1-16(26(36)38-3)14-34-25(35)12-23(33(27(34)37)15-18-4-6-19(28)7-5-18)32-22-10-9-21(17(2)31-22)39-24-11-8-20(29)13-30-24/h4-11,13,16,23H,12,14-15H2,1-3H3,(H,31,32)/t16-,23?/m0/s1
InChIKeyWITIYAOQDMNSAZ-GZWBLTSWSA-N
MW555.99 g/mol
LogP4.77
Rot. Bonds9

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

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate (PubChem CID 134823310) has the molecular formula C27H27ClFN5O5 and a molecular weight of 555.99 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate
PubChem CID134823310
Molecular FormulaC27H27ClFN5O5
Molecular Weight555.99 g/mol
Exact Mass555.17
IUPAC Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H27ClFN5O5/c1-16(26(36)38-3)14-34-25(35)12-23(33(27(34)37)15-18-4-6-19(28)7-5-18)32-22-10-9-21(17(2)31-22)39-24-11-8-20(29)13-30-24/h4-11,13,16,23H,12,14-15H2,1-3H3,(H,31,32)/t16-,23?/m0/s1
InChIKeyWITIYAOQDMNSAZ-GZWBLTSWSA-N
XLogP4.77
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate (CID 134823310) is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate is COC(=O)[C@@H](C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate?
The InChIKey is WITIYAOQDMNSAZ-GZWBLTSWSA-N. The full InChI is InChI=1S/C27H27ClFN5O5/c1-16(26(36)38-3)14-34-25(35)12-23(33(27(34)37)15-18-4-6-19(28)7-5-18)32-22-10-9-21(17(2)31-22)39-24-11-8-20(29)13-30-24/h4-11,13,16,23H,12,14-15H2,1-3H3,(H,31,32)/t16-,23?/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate?
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate has a molecular weight of 555.99 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoate is sourced from PubChem (CID 134823310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).