2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H30FN9O2S — CID 146267917

About 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267917) has the molecular formula C29H30FN9O2S and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267917
• Molecular Formula: C29H30FN9O2S
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.22
• IUPAC Name: 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2ncc(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H30FN9O2S/c1-3-39-26(35(2)27-33-24(23(11-31)42-27)18-4-6-19(30)7-5-18)22-10-20(12-32-25(22)34-39)36-9-8-29(15-36)16-38(17-29)28(41)37-13-21(40)14-37/h4-7,10,12,21,40H,3,8-9,13-17H2,1-2H3
• InChIKey: RQZGMGJIUHCVBS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267917) is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2ncc(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is RQZGMGJIUHCVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O2S/c1-3-39-26(35(2)27-33-24(23(11-31)42-27)18-4-6-19(30)7-5-18)22-10-20(12-32-25(22)34-39)36-9-8-29(15-36)16-38(17-29)28(41)37-13-21(40)14-37/h4-7,10,12,21,40H,3,8-9,13-17H2,1-2H3.

What are the key properties of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 587.69 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).