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-carboxylic acid

C47H54F2N8O6S — CID 166463290

IUPAC6-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-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C47H54F2N8O6S/c1-29-41(54-45(61)63-46(2,3)4)47(28-62-29)16-22-57(23-17-47)39-26-51-40(27-50-39)64-34-7-5-6-32(25-34)52-43(58)31-8-11-38(36(48)24-31)56-20-14-33(15-21-56)55-18-12-30(13-19-55)35-9-10-37(44(59)60)53-42(35)49/h5-12,24-27,29,33,41H,13-23,28H2,1-4H3,(H,52,58)(H,54,61)(H,59,60)/t29-,41+/m0/s1
InChIKeyYGMYDEOEYSNFOP-FHHGEMOBSA-N
MW897.06 g/mol
LogP7.91
Rot. Bonds10

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 166463290) has the molecular formula C47H54F2N8O6S and a molecular weight of 897.06 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name6-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-carboxylic acid
PubChem CID166463290
Molecular FormulaC47H54F2N8O6S
Molecular Weight897.06 g/mol
Exact Mass896.39
IUPAC Name6-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-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C47H54F2N8O6S/c1-29-41(54-45(61)63-46(2,3)4)47(28-62-29)16-22-57(23-17-47)39-26-51-40(27-50-39)64-34-7-5-6-32(25-34)52-43(58)31-8-11-38(36(48)24-31)56-20-14-33(15-21-56)55-18-12-30(13-19-55)35-9-10-37(44(59)60)53-42(35)49/h5-12,24-27,29,33,41H,13-23,28H2,1-4H3,(H,52,58)(H,54,61)(H,59,60)/t29-,41+/m0/s1
InChIKeyYGMYDEOEYSNFOP-FHHGEMOBSA-N
XLogP7.91
TPSA162.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.06
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 166463290) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is YGMYDEOEYSNFOP-FHHGEMOBSA-N. The full InChI is InChI=1S/C47H54F2N8O6S/c1-29-41(54-45(61)63-46(2,3)4)47(28-62-29)16-22-57(23-17-47)39-26-51-40(27-50-39)64-34-7-5-6-32(25-34)52-43(58)31-8-11-38(36(48)24-31)56-20-14-33(15-21-56)55-18-12-30(13-19-55)35-9-10-37(44(59)60)53-42(35)49/h5-12,24-27,29,33,41H,13-23,28H2,1-4H3,(H,52,58)(H,54,61)(H,59,60)/t29-,41+/m0/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 897.06 g/mol, XLogP of 7.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 166463290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).