tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane

C33H43N7O5S — CID 145146562

About tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane (PubChem CID 145146562) has the molecular formula C33H43N7O5S and a molecular weight of 649.82 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane
• PubChem CID: 145146562
• Molecular Formula: C33H43N7O5S
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.30
• IUPAC Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane
• SMILES: CC.CC1CCN(C(=O)Nc2ccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)cc2)C1
• InChI: InChI=1S/C31H37N7O5S.C2H6/c1-19-14-15-36(18-19)26(39)33-22-10-8-20(9-11-22)25-34-35-27(44-25)37(28(40)42-30(2,3)4)23-12-13-24-21(16-23)17-32-38(24)29(41)43-31(5,6)7;1-2/h8-13,16-17,19H,14-15,18H2,1-7H3,(H,33,39);1-2H3
• InChIKey: LCIHVCVPMWPXNG-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane?

The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane (CID 145146562) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane is CC.CC1CCN(C(=O)Nc2ccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)cc2)C1.

What is the InChIKey of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane?

The InChIKey is LCIHVCVPMWPXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5S.C2H6/c1-19-14-15-36(18-19)26(39)33-22-10-8-20(9-11-22)25-34-35-27(44-25)37(28(40)42-30(2,3)4)23-12-13-24-21(16-23)17-32-38(24)29(41)43-31(5,6)7;1-2/h8-13,16-17,19H,14-15,18H2,1-7H3,(H,33,39);1-2H3.

What are the key properties of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane?

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane has a molecular weight of 649.82 g/mol, XLogP of 8.31, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;ethane is sourced from PubChem (CID 145146562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).