2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid

C58H60F2N16O5S2 — CID 159020103

About 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid

2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid (PubChem CID 159020103) has the molecular formula C58H60F2N16O5S2 and a molecular weight of 1163.35 g/mol. Its IUPAC name is 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid
• PubChem CID: 159020103
• Molecular Formula: C58H60F2N16O5S2
• Molecular Weight: 1163.35 g/mol
• Exact Mass: 1162.43
• IUPAC Name: 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid
• SMILES: CCn1nc2ncc(N3CC4(CN(C(=O)[C@H]5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2ncc(N3CC4(CNC4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(O)[C@H]1CCOC1
• InChI: InChI=1S/C29H29FN8O2S.C24H23FN8S.C5H8O3/c1-3-38-26(35(2)28-33-24(23(11-31)41-28)18-4-6-20(30)7-5-18)22-10-21(12-32-25(22)34-38)36-14-29(15-36)16-37(17-29)27(39)19-8-9-40-13-19;1-3-33-22(18-8-17(10-28-21(18)30-33)32-13-24(14-32)11-27-12-24)31(2)23-29-20(19(9-26)34-23)15-4-6-16(25)7-5-15;6-5(7)4-1-2-8-3-4/h4-7,10,12,19H,3,8-9,13-17H2,1-2H3;4-8,10,27H,3,11-14H2,1-2H3;4H,1-3H2,(H,6,7)/t19-;;4-/m0.0/s1
• InChIKey: JTOUDEUFZDJIDP-LKELWDPSSA-N
• XLogP: 7.91
• TPSA: 235.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.35
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid?

The IUPAC name of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid (CID 159020103) is 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid.

What is the SMILES notation for 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid?

The canonical SMILES for 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid is CCn1nc2ncc(N3CC4(CN(C(=O)[C@H]5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2ncc(N3CC4(CNC4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(O)[C@H]1CCOC1.

What is the InChIKey of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid?

The InChIKey is JTOUDEUFZDJIDP-LKELWDPSSA-N. The full InChI is InChI=1S/C29H29FN8O2S.C24H23FN8S.C5H8O3/c1-3-38-26(35(2)28-33-24(23(11-31)41-28)18-4-6-20(30)7-5-18)22-10-21(12-32-25(22)34-38)36-14-29(15-36)16-37(17-29)27(39)19-8-9-40-13-19;1-3-33-22(18-8-17(10-28-21(18)30-33)32-13-24(14-32)11-27-12-24)31(2)23-29-20(19(9-26)34-23)15-4-6-16(25)7-5-15;6-5(7)4-1-2-8-3-4/h4-7,10,12,19H,3,8-9,13-17H2,1-2H3;4-8,10,27H,3,11-14H2,1-2H3;4H,1-3H2,(H,6,7)/t19-;;4-/m0.0/s1.

What are the key properties of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid?

2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid has a molecular weight of 1163.35 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-ethylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-oxolane-3-carboxylic acid is sourced from PubChem (CID 159020103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).