[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid

C25H26FN7O3S — CID 130385380

About [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid

[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 130385380) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid
• PubChem CID: 130385380
• Molecular Formula: C25H26FN7O3S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.18
• IUPAC Name: [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid
• SMILES: C[C@@H](Nc1cc(C(=O)N2CCC(N(C)C(=O)O)CC2)nc(-c2cnn3ccsc23)n1)c1ccc(F)cc1
• InChI: InChI=1S/C25H26FN7O3S/c1-15(16-3-5-17(26)6-4-16)28-21-13-20(23(34)32-9-7-18(8-10-32)31(2)25(35)36)29-22(30-21)19-14-27-33-11-12-37-24(19)33/h3-6,11-15,18H,7-10H2,1-2H3,(H,35,36)(H,28,29,30)/t15-/m1/s1
• InChIKey: OGJWSAPWNBAZGQ-OAHLLOKOSA-N
• XLogP: 4.38
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid?

The IUPAC name of [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid (CID 130385380) is [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid?

The canonical SMILES for [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid is C[C@@H](Nc1cc(C(=O)N2CCC(N(C)C(=O)O)CC2)nc(-c2cnn3ccsc23)n1)c1ccc(F)cc1.

What is the InChIKey of [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid?

The InChIKey is OGJWSAPWNBAZGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-15(16-3-5-17(26)6-4-16)28-21-13-20(23(34)32-9-7-18(8-10-32)31(2)25(35)36)29-22(30-21)19-14-27-33-11-12-37-24(19)33/h3-6,11-15,18H,7-10H2,1-2H3,(H,35,36)(H,28,29,30)/t15-/m1/s1.

What are the key properties of [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid?

[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 523.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 130385380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).