methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

C40H40FN11O7 — CID 137439383

IUPACmethyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2noc(-c3ccnc(C4OCCC4c4nn(C5COC5)c5cc(-c6nc(N7CCN(C(=O)c8ncccc8F)CC7)no6)ccc45)c3)n2)CC1
InChIInChI=1S/C40H40FN11O7/c1-55-40(54)51-12-7-23(8-13-51)35-44-36(58-47-35)25-6-11-42-30(19-25)34-28(9-18-57-34)32-27-5-4-24(20-31(27)52(46-32)26-21-56-22-26)37-45-39(48-59-37)50-16-14-49(15-17-50)38(53)33-29(41)3-2-10-43-33/h2-6,10-11,19-20,23,26,28,34H,7-9,12-18,21-22H2,1H3
InChIKeyORFZLMQDRGMOLY-UHFFFAOYSA-N
MW805.83 g/mol
LogP4.79
Rot. Bonds8

About methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 137439383) has the molecular formula C40H40FN11O7 and a molecular weight of 805.83 g/mol. Its IUPAC name is methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
PubChem CID137439383
Molecular FormulaC40H40FN11O7
Molecular Weight805.83 g/mol
Exact Mass805.31
IUPAC Namemethyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2noc(-c3ccnc(C4OCCC4c4nn(C5COC5)c5cc(-c6nc(N7CCN(C(=O)c8ncccc8F)CC7)no6)ccc45)c3)n2)CC1
InChIInChI=1S/C40H40FN11O7/c1-55-40(54)51-12-7-23(8-13-51)35-44-36(58-47-35)25-6-11-42-30(19-25)34-28(9-18-57-34)32-27-5-4-24(20-31(27)52(46-32)26-21-56-22-26)37-45-39(48-59-37)50-16-14-49(15-17-50)38(53)33-29(41)3-2-10-43-33/h2-6,10-11,19-20,23,26,28,34H,7-9,12-18,21-22H2,1H3
InChIKeyORFZLMQDRGMOLY-UHFFFAOYSA-N
XLogP4.79
TPSA192.99 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (CID 137439383) is methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2noc(-c3ccnc(C4OCCC4c4nn(C5COC5)c5cc(-c6nc(N7CCN(C(=O)c8ncccc8F)CC7)no6)ccc45)c3)n2)CC1.
What is the InChIKey of methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The InChIKey is ORFZLMQDRGMOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN11O7/c1-55-40(54)51-12-7-23(8-13-51)35-44-36(58-47-35)25-6-11-42-30(19-25)34-28(9-18-57-34)32-27-5-4-24(20-31(27)52(46-32)26-21-56-22-26)37-45-39(48-59-37)50-16-14-49(15-17-50)38(53)33-29(41)3-2-10-43-33/h2-6,10-11,19-20,23,26,28,34H,7-9,12-18,21-22H2,1H3.
What are the key properties of methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 805.83 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-[3-[6-[3-[4-(3-fluoropyridine-2-carbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-1-(oxetan-3-yl)indazol-3-yl]oxolan-2-yl]-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137439383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).