5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid

C48H57FN8O6S — CID 167308993

IUPAC5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)ccc1C1=CCN(C2CCN(c3ccc(C(=O)Nc4cccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7NC(=O)OC(C)(C)C)cn5)c4)cc3F)CC2)CC1
InChIInChI=1S/C48H57FN8O6S/c1-30-37(10-11-39(52-30)45(59)60)32-13-19-55(20-14-32)35-15-21-56(22-16-35)40-12-9-33(25-38(40)49)44(58)53-34-7-6-8-36(26-34)64-42-28-50-41(27-51-42)57-23-17-48(18-24-57)29-62-31(2)43(48)54-46(61)63-47(3,4)5/h6-13,25-28,31,35,43H,14-24,29H2,1-5H3,(H,53,58)(H,54,61)(H,59,60)/t31-,43+/m0/s1
InChIKeyXPUXORJXJYGMEF-YHKJHBKNSA-N
MW893.10 g/mol
LogP8.08
Rot. Bonds10

About 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid

5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid (PubChem CID 167308993) has the molecular formula C48H57FN8O6S and a molecular weight of 893.10 g/mol. Its IUPAC name is 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid
PubChem CID167308993
Molecular FormulaC48H57FN8O6S
Molecular Weight893.10 g/mol
Exact Mass892.41
IUPAC Name5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)ccc1C1=CCN(C2CCN(c3ccc(C(=O)Nc4cccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7NC(=O)OC(C)(C)C)cn5)c4)cc3F)CC2)CC1
InChIInChI=1S/C48H57FN8O6S/c1-30-37(10-11-39(52-30)45(59)60)32-13-19-55(20-14-32)35-15-21-56(22-16-35)40-12-9-33(25-38(40)49)44(58)53-34-7-6-8-36(26-34)64-42-28-50-41(27-51-42)57-23-17-48(18-24-57)29-62-31(2)43(48)54-46(61)63-47(3,4)5/h6-13,25-28,31,35,43H,14-24,29H2,1-5H3,(H,53,58)(H,54,61)(H,59,60)/t31-,43+/m0/s1
InChIKeyXPUXORJXJYGMEF-YHKJHBKNSA-N
XLogP8.08
TPSA162.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-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-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid (CID 167308993) is 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid is Cc1nc(C(=O)O)ccc1C1=CCN(C2CCN(c3ccc(C(=O)Nc4cccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7NC(=O)OC(C)(C)C)cn5)c4)cc3F)CC2)CC1.
What is the InChIKey of 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid?
The InChIKey is XPUXORJXJYGMEF-YHKJHBKNSA-N. The full InChI is InChI=1S/C48H57FN8O6S/c1-30-37(10-11-39(52-30)45(59)60)32-13-19-55(20-14-32)35-15-21-56(22-16-35)40-12-9-33(25-38(40)49)44(58)53-34-7-6-8-36(26-34)64-42-28-50-41(27-51-42)57-23-17-48(18-24-57)29-62-31(2)43(48)54-46(61)63-47(3,4)5/h6-13,25-28,31,35,43H,14-24,29H2,1-5H3,(H,53,58)(H,54,61)(H,59,60)/t31-,43+/m0/s1.
What are the key properties of 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid?
5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid has a molecular weight of 893.10 g/mol, XLogP of 8.08, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 167308993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).