methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate

C44H51F2N7O4S — CID 167308899

IUPACmethyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC8(CC7)CO[C@@H](C)[C@H]8C)cn6)c5)cc4F)CC3)CC2)cc1F
InChIInChI=1S/C44H51F2N7O4S/c1-29-30(2)57-28-44(29)13-17-53(18-14-44)40-26-48-41(27-47-40)58-35-6-4-5-32(24-35)49-42(54)31-7-10-39(38(46)23-31)52-15-11-33(12-16-52)50-19-21-51(22-20-50)34-8-9-36(37(45)25-34)43(55)56-3/h4-10,23-27,29-30,33H,11-22,28H2,1-3H3,(H,49,54)/t29-,30+/m1/s1
InChIKeyAREMMAQAWDIHDP-IHLOFXLRSA-N
MW812.00 g/mol
LogP7.38
Rot. Bonds9

About methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate

methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate (PubChem CID 167308899) has the molecular formula C44H51F2N7O4S and a molecular weight of 812.00 g/mol. Its IUPAC name is methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate
PubChem CID167308899
Molecular FormulaC44H51F2N7O4S
Molecular Weight812.00 g/mol
Exact Mass811.37
IUPAC Namemethyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC8(CC7)CO[C@@H](C)[C@H]8C)cn6)c5)cc4F)CC3)CC2)cc1F
InChIInChI=1S/C44H51F2N7O4S/c1-29-30(2)57-28-44(29)13-17-53(18-14-44)40-26-48-41(27-47-40)58-35-6-4-5-32(24-35)49-42(54)31-7-10-39(38(46)23-31)52-15-11-33(12-16-52)50-19-21-51(22-20-50)34-8-9-36(37(45)25-34)43(55)56-3/h4-10,23-27,29-30,33H,11-22,28H2,1-3H3,(H,49,54)/t29-,30+/m1/s1
InChIKeyAREMMAQAWDIHDP-IHLOFXLRSA-N
XLogP7.38
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.00
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate (CID 167308899) is methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate is COC(=O)c1ccc(N2CCN(C3CCN(c4ccc(C(=O)Nc5cccc(Sc6cnc(N7CCC8(CC7)CO[C@@H](C)[C@H]8C)cn6)c5)cc4F)CC3)CC2)cc1F.
What is the InChIKey of methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate?
The InChIKey is AREMMAQAWDIHDP-IHLOFXLRSA-N. The full InChI is InChI=1S/C44H51F2N7O4S/c1-29-30(2)57-28-44(29)13-17-53(18-14-44)40-26-48-41(27-47-40)58-35-6-4-5-32(24-35)49-42(54)31-7-10-39(38(46)23-31)52-15-11-33(12-16-52)50-19-21-51(22-20-50)34-8-9-36(37(45)25-34)43(55)56-3/h4-10,23-27,29-30,33H,11-22,28H2,1-3H3,(H,49,54)/t29-,30+/m1/s1.
What are the key properties of methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate?
methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate has a molecular weight of 812.00 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 167308899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).