tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide

C51H49Cl2N17O6S2 — CID 161420813

About tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide

tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 161420813) has the molecular formula C51H49Cl2N17O6S2 and a molecular weight of 1131.11 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide
• PubChem CID: 161420813
• Molecular Formula: C51H49Cl2N17O6S2
• Molecular Weight: 1131.11 g/mol
• Exact Mass: 1129.29
• IUPAC Name: tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide
• SMILES: Cn1cc(CC(=O)Nc2cc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4Cl)s3)ccn2)cn1.Cn1cc(CC(=O)Nc2cc(-c3nnc(Nc4ccc5c(c4Cl)C=NC5)s3)ccn2)cn1
• InChI: InChI=1S/C30H32ClN9O5S.C21H17ClN8OS/c1-29(2,3)44-27(42)39(21-9-8-20-19(24(21)31)15-34-40(20)28(43)45-30(4,5)6)26-37-36-25(46-26)18-10-11-32-22(13-18)35-23(41)12-17-14-33-38(7)16-17;1-30-11-12(8-25-30)6-18(31)27-17-7-13(4-5-24-17)20-28-29-21(32-20)26-16-3-2-14-9-23-10-15(14)19(16)22/h8-11,13-16H,12H2,1-7H3,(H,32,35,41);2-5,7-8,10-11H,6,9H2,1H3,(H,26,29)(H,24,27,31)
• InChIKey: VWSCRALRSBYYMQ-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 269.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.11
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?

The IUPAC name of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 161420813) is tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide.

What is the SMILES notation for tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?

The canonical SMILES for tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)Nc2cc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4Cl)s3)ccn2)cn1.Cn1cc(CC(=O)Nc2cc(-c3nnc(Nc4ccc5c(c4Cl)C=NC5)s3)ccn2)cn1.

What is the InChIKey of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?

The InChIKey is VWSCRALRSBYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O5S.C21H17ClN8OS/c1-29(2,3)44-27(42)39(21-9-8-20-19(24(21)31)15-34-40(20)28(43)45-30(4,5)6)26-37-36-25(46-26)18-10-11-32-22(13-18)35-23(41)12-17-14-33-38(7)16-17;1-30-11-12(8-25-30)6-18(31)27-17-7-13(4-5-24-17)20-28-29-21(32-20)26-16-3-2-14-9-23-10-15(14)19(16)22/h8-11,13-16H,12H2,1-7H3,(H,32,35,41);2-5,7-8,10-11H,6,9H2,1H3,(H,26,29)(H,24,27,31).

What are the key properties of tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?

tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 1131.11 g/mol, XLogP of 10.22, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[2-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 161420813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).