ethyl 6-[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]pyridazine-3-carboxylate

C48H58FN9O6S — CID 167308497

IUPACethyl 6-[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]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(C2=CCN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC8(CC7)CO[C@@H](C)[C@H]8NC(=O)OC(C)(C)C)cn6)c5)cc4F)CC3)CC2)nn1
InChIInChI=1S/C48H58FN9O6S/c1-6-62-45(60)39-12-11-38(54-55-39)32-14-20-56(21-15-32)35-16-22-57(23-17-35)40-13-10-33(26-37(40)49)44(59)52-34-8-7-9-36(27-34)65-42-29-50-41(28-51-42)58-24-18-48(19-25-58)30-63-31(2)43(48)53-46(61)64-47(3,4)5/h7-14,26-29,31,35,43H,6,15-25,30H2,1-5H3,(H,52,59)(H,53,61)/t31-,43+/m0/s1
InChIKeyNWYTVEMPLFCYLH-YHKJHBKNSA-N
MW908.11 g/mol
LogP7.64
Rot. Bonds11

About ethyl 6-[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]pyridazine-3-carboxylate

ethyl 6-[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]pyridazine-3-carboxylate (PubChem CID 167308497) has the molecular formula C48H58FN9O6S and a molecular weight of 908.11 g/mol. Its IUPAC name is ethyl 6-[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]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[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]pyridazine-3-carboxylate
PubChem CID167308497
Molecular FormulaC48H58FN9O6S
Molecular Weight908.11 g/mol
Exact Mass907.42
IUPAC Nameethyl 6-[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]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(C2=CCN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC8(CC7)CO[C@@H](C)[C@H]8NC(=O)OC(C)(C)C)cn6)c5)cc4F)CC3)CC2)nn1
InChIInChI=1S/C48H58FN9O6S/c1-6-62-45(60)39-12-11-38(54-55-39)32-14-20-56(21-15-32)35-16-22-57(23-17-35)40-13-10-33(26-37(40)49)44(59)52-34-8-7-9-36(27-34)65-42-29-50-41(28-51-42)58-24-18-48(19-25-58)30-63-31(2)43(48)53-46(61)64-47(3,4)5/h7-14,26-29,31,35,43H,6,15-25,30H2,1-5H3,(H,52,59)(H,53,61)/t31-,43+/m0/s1
InChIKeyNWYTVEMPLFCYLH-YHKJHBKNSA-N
XLogP7.64
TPSA164.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.11
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 6-[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]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[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]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[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]pyridazine-3-carboxylate (CID 167308497) is ethyl 6-[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]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[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]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[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]pyridazine-3-carboxylate is CCOC(=O)c1ccc(C2=CCN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC8(CC7)CO[C@@H](C)[C@H]8NC(=O)OC(C)(C)C)cn6)c5)cc4F)CC3)CC2)nn1.
What is the InChIKey of ethyl 6-[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]pyridazine-3-carboxylate?
The InChIKey is NWYTVEMPLFCYLH-YHKJHBKNSA-N. The full InChI is InChI=1S/C48H58FN9O6S/c1-6-62-45(60)39-12-11-38(54-55-39)32-14-20-56(21-15-32)35-16-22-57(23-17-35)40-13-10-33(26-37(40)49)44(59)52-34-8-7-9-36(27-34)65-42-29-50-41(28-51-42)58-24-18-48(19-25-58)30-63-31(2)43(48)53-46(61)64-47(3,4)5/h7-14,26-29,31,35,43H,6,15-25,30H2,1-5H3,(H,52,59)(H,53,61)/t31-,43+/m0/s1.
What are the key properties of ethyl 6-[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]pyridazine-3-carboxylate?
ethyl 6-[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]pyridazine-3-carboxylate has a molecular weight of 908.11 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[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]pyridazine-3-carboxylate is sourced from PubChem (CID 167308497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).