methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate

C45H53FN8O5S — CID 175366945

IUPACmethyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1C=CC(=C2C=CN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)cn6)c5)cc4F)CC3)CC2)C=N1
InChIInChI=1S/C45H53FN8O5S/c1-44(2,3)59-43(57)51-45(4)17-23-54(24-18-45)39-28-49-40(29-48-39)60-35-8-6-7-33(26-35)50-41(55)31-10-12-38(36(46)25-31)53-21-15-34(16-22-53)52-19-13-30(14-20-52)32-9-11-37(47-27-32)42(56)58-5/h6-13,19,25-29,34,37H,14-18,20-24H2,1-5H3,(H,50,55)(H,51,57)
InChIKeyKZFVFQGKNJEFAG-UHFFFAOYSA-N
MW837.04 g/mol
LogP7.57
Rot. Bonds9

About methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate

methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate (PubChem CID 175366945) has the molecular formula C45H53FN8O5S and a molecular weight of 837.04 g/mol. Its IUPAC name is methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate
PubChem CID175366945
Molecular FormulaC45H53FN8O5S
Molecular Weight837.04 g/mol
Exact Mass836.38
IUPAC Namemethyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1C=CC(=C2C=CN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)cn6)c5)cc4F)CC3)CC2)C=N1
InChIInChI=1S/C45H53FN8O5S/c1-44(2,3)59-43(57)51-45(4)17-23-54(24-18-45)39-28-49-40(29-48-39)60-35-8-6-7-33(26-35)50-41(55)31-10-12-38(36(46)25-31)53-21-15-34(16-22-53)52-19-13-30(14-20-52)32-9-11-37(47-27-32)42(56)58-5/h6-13,19,25-29,34,37H,14-18,20-24H2,1-5H3,(H,50,55)(H,51,57)
InChIKeyKZFVFQGKNJEFAG-UHFFFAOYSA-N
XLogP7.57
TPSA141.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.04
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate (CID 175366945) is methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate is COC(=O)C1C=CC(=C2C=CN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)cn6)c5)cc4F)CC3)CC2)C=N1.
What is the InChIKey of methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate?
The InChIKey is KZFVFQGKNJEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53FN8O5S/c1-44(2,3)59-43(57)51-45(4)17-23-54(24-18-45)39-28-49-40(29-48-39)60-35-8-6-7-33(26-35)50-41(55)31-10-12-38(36(46)25-31)53-21-15-34(16-22-53)52-19-13-30(14-20-52)32-9-11-37(47-27-32)42(56)58-5/h6-13,19,25-29,34,37H,14-18,20-24H2,1-5H3,(H,50,55)(H,51,57).
What are the key properties of methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate?
methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate has a molecular weight of 837.04 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate is sourced from PubChem (CID 175366945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).