tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid

C60H66Cl2N18O11S2 — CID 159945715

About tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid

tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 159945715) has the molecular formula C60H66Cl2N18O11S2 and a molecular weight of 1350.34 g/mol. Its IUPAC name is tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid
• PubChem CID: 159945715
• Molecular Formula: C60H66Cl2N18O11S2
• Molecular Weight: 1350.34 g/mol
• Exact Mass: 1348.40
• IUPAC Name: tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid
• SMILES: CC(C)(C)OC(=O)N(c1nnc(-c2ccnc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.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)O)cn1
• InChI: InChI=1S/C30H32ClN9O5S.C24H26ClN7O4S.C6H8N2O2/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;1-23(2,3)35-21(33)31(20-30-29-19(37-20)13-9-10-27-17(26)11-13)16-8-7-15-14(18(16)25)12-28-32(15)22(34)36-24(4,5)6;1-8-4-5(3-7-8)2-6(9)10/h8-11,13-16H,12H2,1-7H3,(H,32,35,41);7-12H,1-6H3,(H2,26,27);3-4H,2H2,1H3,(H,9,10)
• InChIKey: OBLOFFQTMQZBCM-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 352.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.34
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid?

The IUPAC name of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid (CID 159945715) is tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid.

What is the SMILES notation for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid?

The canonical SMILES for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid is CC(C)(C)OC(=O)N(c1nnc(-c2ccnc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.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)O)cn1.

What is the InChIKey of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid?

The InChIKey is OBLOFFQTMQZBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O5S.C24H26ClN7O4S.C6H8N2O2/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;1-23(2,3)35-21(33)31(20-30-29-19(37-20)13-9-10-27-17(26)11-13)16-8-7-15-14(18(16)25)12-28-32(15)22(34)36-24(4,5)6;1-8-4-5(3-7-8)2-6(9)10/h8-11,13-16H,12H2,1-7H3,(H,32,35,41);7-12H,1-6H3,(H2,26,27);3-4H,2H2,1H3,(H,9,10).

What are the key properties of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid?

tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 1350.34 g/mol, XLogP of 12.46, 11 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;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;2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 159945715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).