2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H26FN9OS — CID 162434398

About 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162434398) has the molecular formula C28H26FN9OS and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162434398
• Molecular Formula: C28H26FN9OS
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC[C@@H](O)C4)nc3)ccc2nn1CC
• InChI: InChI=1S/C28H26FN9OS/c1-3-37(28-34-24(23(13-30)40-28)17-5-7-19(29)8-6-17)26-25-22(35-38(26)4-2)10-9-21(33-25)18-14-31-27(32-15-18)36-12-11-20(39)16-36/h5-10,14-15,20,39H,3-4,11-12,16H2,1-2H3/t20-/m1/s1
• InChIKey: QKNNAAGMOGBHML-HXUWFJFHSA-N
• XLogP: 4.77
• TPSA: 119.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162434398) is 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC[C@@H](O)C4)nc3)ccc2nn1CC.

What is the InChIKey of 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is QKNNAAGMOGBHML-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26FN9OS/c1-3-37(28-34-24(23(13-30)40-28)17-5-7-19(29)8-6-17)26-25-22(35-38(26)4-2)10-9-21(33-25)18-14-31-27(32-15-18)36-12-11-20(39)16-36/h5-10,14-15,20,39H,3-4,11-12,16H2,1-2H3/t20-/m1/s1.

What are the key properties of 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 555.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-ethyl-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162434398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).