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]diazinane-3-carboxylate

C48H64FN9O6S — CID 172513886

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]diazinane-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/C48H64FN9O6S/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/h7-10,13-14,26-29,31,35,38-39,43,54-55H,6,11-12,15-25,30H2,1-5H3,(H,52,59)(H,53,61)/t31-,38?,39?,43+/m0/s1
InChIKeyFWDLIMHOSFZOEB-CBWOWHNOSA-N
MW914.16 g/mol
LogP6.71
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]diazinane-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]diazinane-3-carboxylate (PubChem CID 172513886) has the molecular formula C48H64FN9O6S and a molecular weight of 914.16 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]diazinane-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]diazinane-3-carboxylate
PubChem CID172513886
Molecular FormulaC48H64FN9O6S
Molecular Weight914.16 g/mol
Exact Mass913.47
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]diazinane-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/C48H64FN9O6S/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/h7-10,13-14,26-29,31,35,38-39,43,54-55H,6,11-12,15-25,30H2,1-5H3,(H,52,59)(H,53,61)/t31-,38?,39?,43+/m0/s1
InChIKeyFWDLIMHOSFZOEB-CBWOWHNOSA-N
XLogP6.71
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.16
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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]diazinane-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]diazinane-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]diazinane-3-carboxylate (CID 172513886) 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]diazinane-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]diazinane-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]diazinane-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]diazinane-3-carboxylate?
The InChIKey is FWDLIMHOSFZOEB-CBWOWHNOSA-N. The full InChI is InChI=1S/C48H64FN9O6S/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/h7-10,13-14,26-29,31,35,38-39,43,54-55H,6,11-12,15-25,30H2,1-5H3,(H,52,59)(H,53,61)/t31-,38?,39?,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]diazinane-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]diazinane-3-carboxylate has a molecular weight of 914.16 g/mol, XLogP of 6.71, 11 rotatable bonds, 4 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]diazinane-3-carboxylate is sourced from PubChem (CID 172513886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).