methyl 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]-6-methylpyridine-2-carboxylate

C49H59FN8O6S — CID 167308714

IUPACmethyl 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]-6-methylpyridine-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(C)n1
InChIInChI=1S/C49H59FN8O6S/c1-31-38(11-12-40(53-31)46(60)62-6)33-14-20-56(21-15-33)36-16-22-57(23-17-36)41-13-10-34(26-39(41)50)45(59)54-35-8-7-9-37(27-35)65-43-29-51-42(28-52-43)58-24-18-49(19-25-58)30-63-32(2)44(49)55-47(61)64-48(3,4)5/h7-14,26-29,32,36,44H,15-25,30H2,1-6H3,(H,54,59)(H,55,61)/t32-,44+/m0/s1
InChIKeyPFPUFUPESAXGRA-CFSNMGLFSA-N
MW907.13 g/mol
LogP8.17
Rot. Bonds10

About methyl 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]-6-methylpyridine-2-carboxylate

methyl 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]-6-methylpyridine-2-carboxylate (PubChem CID 167308714) has the molecular formula C49H59FN8O6S and a molecular weight of 907.13 g/mol. Its IUPAC name is methyl 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]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 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]-6-methylpyridine-2-carboxylate
PubChem CID167308714
Molecular FormulaC49H59FN8O6S
Molecular Weight907.13 g/mol
Exact Mass906.43
IUPAC Namemethyl 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]-6-methylpyridine-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(C)n1
InChIInChI=1S/C49H59FN8O6S/c1-31-38(11-12-40(53-31)46(60)62-6)33-14-20-56(21-15-33)36-16-22-57(23-17-36)41-13-10-34(26-39(41)50)45(59)54-35-8-7-9-37(27-35)65-43-29-51-42(28-52-43)58-24-18-49(19-25-58)30-63-32(2)44(49)55-47(61)64-48(3,4)5/h7-14,26-29,32,36,44H,15-25,30H2,1-6H3,(H,54,59)(H,55,61)/t32-,44+/m0/s1
InChIKeyPFPUFUPESAXGRA-CFSNMGLFSA-N
XLogP8.17
TPSA151.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 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]-6-methylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 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]-6-methylpyridine-2-carboxylate (CID 167308714) is methyl 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]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 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]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 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]-6-methylpyridine-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(C)n1.
What is the InChIKey of methyl 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]-6-methylpyridine-2-carboxylate?
The InChIKey is PFPUFUPESAXGRA-CFSNMGLFSA-N. The full InChI is InChI=1S/C49H59FN8O6S/c1-31-38(11-12-40(53-31)46(60)62-6)33-14-20-56(21-15-33)36-16-22-57(23-17-36)41-13-10-34(26-39(41)50)45(59)54-35-8-7-9-37(27-35)65-43-29-51-42(28-52-43)58-24-18-49(19-25-58)30-63-32(2)44(49)55-47(61)64-48(3,4)5/h7-14,26-29,32,36,44H,15-25,30H2,1-6H3,(H,54,59)(H,55,61)/t32-,44+/m0/s1.
What are the key properties of methyl 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]-6-methylpyridine-2-carboxylate?
methyl 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]-6-methylpyridine-2-carboxylate has a molecular weight of 907.13 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 167308714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).