methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate

C48H58F2N8O6S — CID 167308725

IUPACmethyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(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)cc1F
InChIInChI=1S/C48H58F2N8O6S/c1-31-43(54-46(61)64-47(2,3)4)48(30-63-31)15-19-58(20-16-48)41-28-52-42(29-51-41)65-36-8-6-7-33(26-36)53-44(59)32-9-12-40(39(50)25-32)57-17-13-34(14-18-57)55-21-23-56(24-22-55)35-10-11-37(38(49)27-35)45(60)62-5/h6-12,25-29,31,34,43H,13-24,30H2,1-5H3,(H,53,59)(H,54,61)/t31-,43+/m0/s1
InChIKeyZISRHISSBLYZCG-YHKJHBKNSA-N
MW913.10 g/mol
LogP7.63
Rot. Bonds10

About methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate

methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate (PubChem CID 167308725) has the molecular formula C48H58F2N8O6S and a molecular weight of 913.10 g/mol. Its IUPAC name is methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate
PubChem CID167308725
Molecular FormulaC48H58F2N8O6S
Molecular Weight913.10 g/mol
Exact Mass912.42
IUPAC Namemethyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(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)cc1F
InChIInChI=1S/C48H58F2N8O6S/c1-31-43(54-46(61)64-47(2,3)4)48(30-63-31)15-19-58(20-16-48)41-28-52-42(29-51-41)65-36-8-6-7-33(26-36)53-44(59)32-9-12-40(39(50)25-32)57-17-13-34(14-18-57)55-21-23-56(24-22-55)35-10-11-37(38(49)27-35)45(60)62-5/h6-12,25-29,31,34,43H,13-24,30H2,1-5H3,(H,53,59)(H,54,61)/t31-,43+/m0/s1
InChIKeyZISRHISSBLYZCG-YHKJHBKNSA-N
XLogP7.63
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.10
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate (CID 167308725) is methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(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)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate?
The InChIKey is ZISRHISSBLYZCG-YHKJHBKNSA-N. The full InChI is InChI=1S/C48H58F2N8O6S/c1-31-43(54-46(61)64-47(2,3)4)48(30-63-31)15-19-58(20-16-48)41-28-52-42(29-51-41)65-36-8-6-7-33(26-36)53-44(59)32-9-12-40(39(50)25-32)57-17-13-34(14-18-57)55-21-23-56(24-22-55)35-10-11-37(38(49)27-35)45(60)62-5/h6-12,25-29,31,34,43H,13-24,30H2,1-5H3,(H,53,59)(H,54,61)/t31-,43+/m0/s1.
What are the key properties of methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate?
methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate has a molecular weight of 913.10 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[4-[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]piperazin-1-yl]benzoate is sourced from PubChem (CID 167308725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).