5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid

C44H48N8O5S — CID 172514152

IUPAC5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)O)nc7)CC6)CC5)cc4)c3)cn2)C=C1
InChIInChI=1S/C44H48N8O5S/c1-43(2,3)57-42(56)49-44(4)18-24-52(25-19-44)38-28-47-39(29-46-38)58-36-7-5-6-33(26-36)48-40(53)31-8-11-34(12-9-31)51-22-16-35(17-23-51)50-20-14-30(15-21-50)32-10-13-37(41(54)55)45-27-32/h5-14,18-19,24-29,35H,15-17,20-23H2,1-4H3,(H,48,53)(H,49,56)(H,54,55)
InChIKeyVUCKBAIXCOKUPX-UHFFFAOYSA-N
MW800.99 g/mol
LogP7.86
Rot. Bonds10

About 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid

5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid (PubChem CID 172514152) has the molecular formula C44H48N8O5S and a molecular weight of 800.99 g/mol. Its IUPAC name is 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
PubChem CID172514152
Molecular FormulaC44H48N8O5S
Molecular Weight800.99 g/mol
Exact Mass800.35
IUPAC Name5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)O)nc7)CC6)CC5)cc4)c3)cn2)C=C1
InChIInChI=1S/C44H48N8O5S/c1-43(2,3)57-42(56)49-44(4)18-24-52(25-19-44)38-28-47-39(29-46-38)58-36-7-5-6-33(26-36)48-40(53)31-8-11-34(12-9-31)51-22-16-35(17-23-51)50-20-14-30(15-21-50)32-10-13-37(41(54)55)45-27-32/h5-14,18-19,24-29,35H,15-17,20-23H2,1-4H3,(H,48,53)(H,49,56)(H,54,55)
InChIKeyVUCKBAIXCOKUPX-UHFFFAOYSA-N
XLogP7.86
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.99
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid (CID 172514152) is 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid is CC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)O)nc7)CC6)CC5)cc4)c3)cn2)C=C1.
What is the InChIKey of 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is VUCKBAIXCOKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N8O5S/c1-43(2,3)57-42(56)49-44(4)18-24-52(25-19-44)38-28-47-39(29-46-38)58-36-7-5-6-33(26-36)48-40(53)31-8-11-34(12-9-31)51-22-16-35(17-23-51)50-20-14-30(15-21-50)32-10-13-37(41(54)55)45-27-32/h5-14,18-19,24-29,35H,15-17,20-23H2,1-4H3,(H,48,53)(H,49,56)(H,54,55).
What are the key properties of 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 800.99 g/mol, XLogP of 7.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 172514152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).