methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate

C30H35F2N7O4S — CID 169266650

IUPACmethyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)Nc2ccc(-n3cc(-c4cccc(N5CCC(F)(F)CC5)n4)nn3)c(N3CCC4(CC3)CC4)c2)CC1
InChIInChI=1S/C30H35F2N7O4S/c1-43-27(40)29(9-10-29)44(41,42)35-21-5-6-24(25(19-21)37-15-11-28(7-8-28)12-16-37)39-20-23(34-36-39)22-3-2-4-26(33-22)38-17-13-30(31,32)14-18-38/h2-6,19-20,35H,7-18H2,1H3
InChIKeyPCDYQTZESHLMKV-UHFFFAOYSA-N
MW627.72 g/mol
LogP4.39
Rot. Bonds8

About methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate

methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate (PubChem CID 169266650) has the molecular formula C30H35F2N7O4S and a molecular weight of 627.72 g/mol. Its IUPAC name is methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate
PubChem CID169266650
Molecular FormulaC30H35F2N7O4S
Molecular Weight627.72 g/mol
Exact Mass627.24
IUPAC Namemethyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)Nc2ccc(-n3cc(-c4cccc(N5CCC(F)(F)CC5)n4)nn3)c(N3CCC4(CC3)CC4)c2)CC1
InChIInChI=1S/C30H35F2N7O4S/c1-43-27(40)29(9-10-29)44(41,42)35-21-5-6-24(25(19-21)37-15-11-28(7-8-28)12-16-37)39-20-23(34-36-39)22-3-2-4-26(33-22)38-17-13-30(31,32)14-18-38/h2-6,19-20,35H,7-18H2,1H3
InChIKeyPCDYQTZESHLMKV-UHFFFAOYSA-N
XLogP4.39
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate (CID 169266650) is methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate is COC(=O)C1(S(=O)(=O)Nc2ccc(-n3cc(-c4cccc(N5CCC(F)(F)CC5)n4)nn3)c(N3CCC4(CC3)CC4)c2)CC1.
What is the InChIKey of methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate?
The InChIKey is PCDYQTZESHLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O4S/c1-43-27(40)29(9-10-29)44(41,42)35-21-5-6-24(25(19-21)37-15-11-28(7-8-28)12-16-37)39-20-23(34-36-39)22-3-2-4-26(33-22)38-17-13-30(31,32)14-18-38/h2-6,19-20,35H,7-18H2,1H3.
What are the key properties of methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate?
methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate has a molecular weight of 627.72 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 169266650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).