2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide

C66H69Cl3F4N22O4S — CID 158173849

About 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide (PubChem CID 158173849) has the molecular formula C66H69Cl3F4N22O4S and a molecular weight of 1448.85 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide
• PubChem CID: 158173849
• Molecular Formula: C66H69Cl3F4N22O4S
• Molecular Weight: 1448.85 g/mol
• Exact Mass: 1446.46
• IUPAC Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide
• SMILES: CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCc4nccs4)ccc3c2Cl)c2c(N)ncnc21.CC(F)(F)CCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.CC(F)(F)OCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
• InChI: InChI=1S/C22H24ClF2N7O2.C22H24ClF2N7O.C22H21ClN8OS/c1-21(2,3)32-19-14(18(26)28-10-29-19)16(31-32)17-15(23)12-6-5-11(9-13(12)30-17)20(33)27-7-8-34-22(4,24)25;1-21(2,3)32-19-14(18(26)28-10-29-19)16(31-32)17-15(23)12-6-5-11(9-13(12)30-17)20(33)27-8-7-22(4,24)25;1-22(2,3)31-20-15(19(24)27-10-28-20)17(30-31)18-16(23)12-5-4-11(8-13(12)29-18)21(32)26-9-14-25-6-7-33-14/h5-6,9-10,30H,7-8H2,1-4H3,(H,27,33)(H2,26,28,29);5-6,9-10,30H,7-8H2,1-4H3,(H,27,33)(H2,26,28,29);4-8,10,29H,9H2,1-3H3,(H,26,32)(H2,24,27,28)
• InChIKey: FXTQKZPVNIOSMC-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 365.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.85
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide?

The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide (CID 158173849) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide.

What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide?

The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCc4nccs4)ccc3c2Cl)c2c(N)ncnc21.CC(F)(F)CCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.CC(F)(F)OCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.

What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide?

The InChIKey is FXTQKZPVNIOSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N7O2.C22H24ClF2N7O.C22H21ClN8OS/c1-21(2,3)32-19-14(18(26)28-10-29-19)16(31-32)17-15(23)12-6-5-11(9-13(12)30-17)20(33)27-7-8-34-22(4,24)25;1-21(2,3)32-19-14(18(26)28-10-29-19)16(31-32)17-15(23)12-6-5-11(9-13(12)30-17)20(33)27-8-7-22(4,24)25;1-22(2,3)31-20-15(19(24)27-10-28-20)17(30-31)18-16(23)12-5-4-11(8-13(12)29-18)21(32)26-9-14-25-6-7-33-14/h5-6,9-10,30H,7-8H2,1-4H3,(H,27,33)(H2,26,28,29);5-6,9-10,30H,7-8H2,1-4H3,(H,27,33)(H2,26,28,29);4-8,10,29H,9H2,1-3H3,(H,26,32)(H2,24,27,28).

What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide?

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide has a molecular weight of 1448.85 g/mol, XLogP of 13.42, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3,3-difluorobutyl)-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(1,1-difluoroethoxy)ethyl]-1H-indole-6-carboxamide;2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 158173849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).