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]benzoic acid

C47H56F2N8O6S — CID 167308900

IUPAC2-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]benzoic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc(C(=O)O)c(F)c8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C47H56F2N8O6S/c1-30-42(53-45(61)63-46(2,3)4)47(29-62-30)14-18-57(19-15-47)40-27-51-41(28-50-40)64-35-7-5-6-32(25-35)52-43(58)31-8-11-39(38(49)24-31)56-16-12-33(13-17-56)54-20-22-55(23-21-54)34-9-10-36(44(59)60)37(48)26-34/h5-11,24-28,30,33,42H,12-23,29H2,1-4H3,(H,52,58)(H,53,61)(H,59,60)/t30-,42+/m0/s1
InChIKeyPDDAVDSTGIVGGF-DMXQUZEMSA-N
MW899.08 g/mol
LogP7.55
Rot. Bonds10

About 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]benzoic acid

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]benzoic acid (PubChem CID 167308900) has the molecular formula C47H56F2N8O6S and a molecular weight of 899.08 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name2-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]benzoic acid
PubChem CID167308900
Molecular FormulaC47H56F2N8O6S
Molecular Weight899.08 g/mol
Exact Mass898.40
IUPAC Name2-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]benzoic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc(C(=O)O)c(F)c8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C47H56F2N8O6S/c1-30-42(53-45(61)63-46(2,3)4)47(29-62-30)14-18-57(19-15-47)40-27-51-41(28-50-40)64-35-7-5-6-32(25-35)52-43(58)31-8-11-39(38(49)24-31)56-16-12-33(13-17-56)54-20-22-55(23-21-54)34-9-10-36(44(59)60)37(48)26-34/h5-11,24-28,30,33,42H,12-23,29H2,1-4H3,(H,52,58)(H,53,61)(H,59,60)/t30-,42+/m0/s1
InChIKeyPDDAVDSTGIVGGF-DMXQUZEMSA-N
XLogP7.55
TPSA152.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.08
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 167308900) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc(C(=O)O)c(F)c8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 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]benzoic acid?
The InChIKey is PDDAVDSTGIVGGF-DMXQUZEMSA-N. The full InChI is InChI=1S/C47H56F2N8O6S/c1-30-42(53-45(61)63-46(2,3)4)47(29-62-30)14-18-57(19-15-47)40-27-51-41(28-50-40)64-35-7-5-6-32(25-35)52-43(58)31-8-11-39(38(49)24-31)56-16-12-33(13-17-56)54-20-22-55(23-21-54)34-9-10-36(44(59)60)37(48)26-34/h5-11,24-28,30,33,42H,12-23,29H2,1-4H3,(H,52,58)(H,53,61)(H,59,60)/t30-,42+/m0/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 899.08 g/mol, XLogP of 7.55, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 167308900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).