methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate

C30H40F2N8O3 — CID 58768080

IUPACmethyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(C(=O)OC)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C30H40F2N8O3/c1-6-21-17-39(27-19(4)35-25(15-34-27)28-36-37-30(43-28)33-7-2)18(3)16-40(21)22-10-12-38(13-11-22)26(29(41)42-5)20-8-9-23(31)24(32)14-20/h8-9,14-15,18,21-22,26H,6-7,10-13,16-17H2,1-5H3,(H,33,37)/t18-,21+,26?/m1/s1
InChIKeyYSYAZJOLKCNQTQ-YIRICJMVSA-N
MW598.70 g/mol
LogP4.21
Rot. Bonds9

About methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate

methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 58768080) has the molecular formula C30H40F2N8O3 and a molecular weight of 598.70 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate
PubChem CID58768080
Molecular FormulaC30H40F2N8O3
Molecular Weight598.70 g/mol
Exact Mass598.32
IUPAC Namemethyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(C(=O)OC)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C30H40F2N8O3/c1-6-21-17-39(27-19(4)35-25(15-34-27)28-36-37-30(43-28)33-7-2)18(3)16-40(21)22-10-12-38(13-11-22)26(29(41)42-5)20-8-9-23(31)24(32)14-20/h8-9,14-15,18,21-22,26H,6-7,10-13,16-17H2,1-5H3,(H,33,37)/t18-,21+,26?/m1/s1
InChIKeyYSYAZJOLKCNQTQ-YIRICJMVSA-N
XLogP4.21
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate (CID 58768080) is methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate is CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(C(=O)OC)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is YSYAZJOLKCNQTQ-YIRICJMVSA-N. The full InChI is InChI=1S/C30H40F2N8O3/c1-6-21-17-39(27-19(4)35-25(15-34-27)28-36-37-30(43-28)33-7-2)18(3)16-40(21)22-10-12-38(13-11-22)26(29(41)42-5)20-8-9-23(31)24(32)14-20/h8-9,14-15,18,21-22,26H,6-7,10-13,16-17H2,1-5H3,(H,33,37)/t18-,21+,26?/m1/s1.
What are the key properties of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate?
methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 598.70 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 58768080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).