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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid

C44H51FN8O5S — CID 166463306

IUPAC5-[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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C44H51FN8O5S/c1-43(2,3)58-42(57)50-44(4)16-22-53(23-17-44)38-27-48-39(28-47-38)59-34-7-5-6-32(25-34)49-40(54)30-9-11-37(35(45)24-30)52-20-14-33(15-21-52)51-18-12-29(13-19-51)31-8-10-36(41(55)56)46-26-31/h5-12,24-28,33H,13-23H2,1-4H3,(H,49,54)(H,50,57)(H,55,56)
InChIKeySEQQHCPWCJMEEE-UHFFFAOYSA-N
MW823.01 g/mol
LogP7.75
Rot. Bonds10

About 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid

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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid (PubChem CID 166463306) has the molecular formula C44H51FN8O5S and a molecular weight of 823.01 g/mol. Its IUPAC name is 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
PubChem CID166463306
Molecular FormulaC44H51FN8O5S
Molecular Weight823.01 g/mol
Exact Mass822.37
IUPAC Name5-[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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C44H51FN8O5S/c1-43(2,3)58-42(57)50-44(4)16-22-53(23-17-44)38-27-48-39(28-47-38)59-34-7-5-6-32(25-34)49-40(54)30-9-11-37(35(45)24-30)52-20-14-33(15-21-52)51-18-12-29(13-19-51)31-8-10-36(41(55)56)46-26-31/h5-12,24-28,33H,13-23H2,1-4H3,(H,49,54)(H,50,57)(H,55,56)
InChIKeySEQQHCPWCJMEEE-UHFFFAOYSA-N
XLogP7.75
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.01
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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]-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-[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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid (CID 166463306) is 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1.
What is the InChIKey of 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is SEQQHCPWCJMEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN8O5S/c1-43(2,3)58-42(57)50-44(4)16-22-53(23-17-44)38-27-48-39(28-47-38)59-34-7-5-6-32(25-34)49-40(54)30-9-11-37(35(45)24-30)52-20-14-33(15-21-52)51-18-12-29(13-19-51)31-8-10-36(41(55)56)46-26-31/h5-12,24-28,33H,13-23H2,1-4H3,(H,49,54)(H,50,57)(H,55,56).
What are the key properties of 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 823.01 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166463306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).