tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate

C34H33F3N8O4 — CID 155757441

IUPACtert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate
SMILESCN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(-c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)cc32)CC1
InChIInChI=1S/C34H33F3N8O4/c1-34(2,3)49-33(47)45-26-8-6-19(13-21(26)17-39-45)24-14-28-27(15-25(24)35)43(32(46)44(28)23-9-11-42(4)12-10-23)18-22-7-5-20(16-38-22)30-40-41-31(48-30)29(36)37/h5-8,13-17,23,29H,9-12,18H2,1-4H3
InChIKeyRJJFXCSDKOSRSW-UHFFFAOYSA-N
MW674.68 g/mol
LogP6.44
Rot. Bonds6

About tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate

tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate (PubChem CID 155757441) has the molecular formula C34H33F3N8O4 and a molecular weight of 674.68 g/mol. Its IUPAC name is tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate
PubChem CID155757441
Molecular FormulaC34H33F3N8O4
Molecular Weight674.68 g/mol
Exact Mass674.26
IUPAC Nametert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate
SMILESCN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(-c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)cc32)CC1
InChIInChI=1S/C34H33F3N8O4/c1-34(2,3)49-33(47)45-26-8-6-19(13-21(26)17-39-45)24-14-28-27(15-25(24)35)43(32(46)44(28)23-9-11-42(4)12-10-23)18-22-7-5-20(16-38-22)30-40-41-31(48-30)29(36)37/h5-8,13-17,23,29H,9-12,18H2,1-4H3
InChIKeyRJJFXCSDKOSRSW-UHFFFAOYSA-N
XLogP6.44
TPSA126.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate (CID 155757441) is tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate is CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(-c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)cc32)CC1.
What is the InChIKey of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate?
The InChIKey is RJJFXCSDKOSRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O4/c1-34(2,3)49-33(47)45-26-8-6-19(13-21(26)17-39-45)24-14-28-27(15-25(24)35)43(32(46)44(28)23-9-11-42(4)12-10-23)18-22-7-5-20(16-38-22)30-40-41-31(48-30)29(36)37/h5-8,13-17,23,29H,9-12,18H2,1-4H3.
What are the key properties of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate?
tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate has a molecular weight of 674.68 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]indazole-1-carboxylate is sourced from PubChem (CID 155757441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).