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

C35H37F3N8O4 — CID 155729568

IUPACtert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate
SMILESCN1CCC(N(C)c2cc(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c(F)cc2N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1
InChIInChI=1S/C35H37F3N8O4/c1-35(2,3)50-34(48)46-28-9-7-21(14-23(28)18-40-46)26-15-29(44(5)25-10-12-43(4)13-11-25)30(16-27(26)36)45(20-47)19-24-8-6-22(17-39-24)32-41-42-33(49-32)31(37)38/h6-9,14-18,20,25,31H,10-13,19H2,1-5H3
InChIKeyUYAQQNWUKKGOTH-UHFFFAOYSA-N
MW690.73 g/mol
LogP6.70
Rot. Bonds9

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

tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate (PubChem CID 155729568) has the molecular formula C35H37F3N8O4 and a molecular weight of 690.73 g/mol. Its IUPAC name is tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate
PubChem CID155729568
Molecular FormulaC35H37F3N8O4
Molecular Weight690.73 g/mol
Exact Mass690.29
IUPAC Nametert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate
SMILESCN1CCC(N(C)c2cc(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c(F)cc2N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1
InChIInChI=1S/C35H37F3N8O4/c1-35(2,3)50-34(48)46-28-9-7-21(14-23(28)18-40-46)26-15-29(44(5)25-10-12-43(4)13-11-25)30(16-27(26)36)45(20-47)19-24-8-6-22(17-39-24)32-41-42-33(49-32)31(37)38/h6-9,14-18,20,25,31H,10-13,19H2,1-5H3
InChIKeyUYAQQNWUKKGOTH-UHFFFAOYSA-N
XLogP6.70
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

1-(4-fluorophenyl)-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 54589114
2-(8-(2-Fluorobenzyl)-8-azabicyclo[3.2.1]octan-2-yl)-5-(3-(2-methylpyridin-4-yl)-1-trityl-1H-indazol-5-yl)-1,3,4-oxadiazole
CID 67517760
2-[8-[(2-Fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]-1,3,4-oxadiazole
CID 89797321
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138597748
1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one
CID 155341638
Tert-butyl 4-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]methyl]-6-fluoro-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 155341639
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]methyl]-6-fluoro-3-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one
CID 155341643
(3S)-3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155341647
3-[3-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155341648
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one
CID 155341670
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one
CID 155341683
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]methyl]-6-fluoro-5-(1H-indol-4-yl)-3-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-one
CID 155341717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate (CID 155729568) is tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate is CN1CCC(N(C)c2cc(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c(F)cc2N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1.
What is the InChIKey of tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate?
The InChIKey is UYAQQNWUKKGOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O4/c1-35(2,3)50-34(48)46-28-9-7-21(14-23(28)18-40-46)26-15-29(44(5)25-10-12-43(4)13-11-25)30(16-27(26)36)45(20-47)19-24-8-6-22(17-39-24)32-41-42-33(49-32)31(37)38/h6-9,14-18,20,25,31H,10-13,19H2,1-5H3.
What are the key properties of tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate?
tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate has a molecular weight of 690.73 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-formylamino]-2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 155729568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).