methyl 6-fluoro-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]pyridine-2-carboxylate

C48H56F2N8O6S — CID 166463308

IUPACmethyl 6-fluoro-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]pyridine-2-carboxylate
SMILESCOC(=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)c(F)n1
InChIInChI=1S/C48H56F2N8O6S/c1-30-42(55-46(61)64-47(2,3)4)48(29-63-30)17-23-58(24-18-48)40-27-52-41(28-51-40)65-35-8-6-7-33(26-35)53-44(59)32-9-12-39(37(49)25-32)57-21-15-34(16-22-57)56-19-13-31(14-20-56)36-10-11-38(45(60)62-5)54-43(36)50/h6-13,25-28,30,34,42H,14-24,29H2,1-5H3,(H,53,59)(H,55,61)/t30-,42+/m0/s1
InChIKeyCWJWOGJEVVPNIP-DMXQUZEMSA-N
MW911.09 g/mol
LogP8.00
Rot. Bonds10

About methyl 6-fluoro-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]pyridine-2-carboxylate

methyl 6-fluoro-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]pyridine-2-carboxylate (PubChem CID 166463308) has the molecular formula C48H56F2N8O6S and a molecular weight of 911.09 g/mol. Its IUPAC name is methyl 6-fluoro-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]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-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]pyridine-2-carboxylate
PubChem CID166463308
Molecular FormulaC48H56F2N8O6S
Molecular Weight911.09 g/mol
Exact Mass910.40
IUPAC Namemethyl 6-fluoro-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]pyridine-2-carboxylate
SMILESCOC(=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)c(F)n1
InChIInChI=1S/C48H56F2N8O6S/c1-30-42(55-46(61)64-47(2,3)4)48(29-63-30)17-23-58(24-18-48)40-27-52-41(28-51-40)65-35-8-6-7-33(26-35)53-44(59)32-9-12-39(37(49)25-32)57-21-15-34(16-22-57)56-19-13-31(14-20-56)36-10-11-38(45(60)62-5)54-43(36)50/h6-13,25-28,30,34,42H,14-24,29H2,1-5H3,(H,53,59)(H,55,61)/t30-,42+/m0/s1
InChIKeyCWJWOGJEVVPNIP-DMXQUZEMSA-N
XLogP8.00
TPSA151.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.09
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-fluoro-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]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-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]pyridine-2-carboxylate?
The IUPAC name of methyl 6-fluoro-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]pyridine-2-carboxylate (CID 166463308) is methyl 6-fluoro-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]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-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]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-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]pyridine-2-carboxylate is COC(=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)c(F)n1.
What is the InChIKey of methyl 6-fluoro-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]pyridine-2-carboxylate?
The InChIKey is CWJWOGJEVVPNIP-DMXQUZEMSA-N. The full InChI is InChI=1S/C48H56F2N8O6S/c1-30-42(55-46(61)64-47(2,3)4)48(29-63-30)17-23-58(24-18-48)40-27-52-41(28-51-40)65-35-8-6-7-33(26-35)53-44(59)32-9-12-39(37(49)25-32)57-21-15-34(16-22-57)56-19-13-31(14-20-56)36-10-11-38(45(60)62-5)54-43(36)50/h6-13,25-28,30,34,42H,14-24,29H2,1-5H3,(H,53,59)(H,55,61)/t30-,42+/m0/s1.
What are the key properties of methyl 6-fluoro-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]pyridine-2-carboxylate?
methyl 6-fluoro-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]pyridine-2-carboxylate has a molecular weight of 911.09 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-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]pyridine-2-carboxylate is sourced from PubChem (CID 166463308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).