tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate

C28H36N6O5S — CID 136950666

About tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate

tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 136950666) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
• PubChem CID: 136950666
• Molecular Formula: C28H36N6O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.25
• IUPAC Name: tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
• SMILES: CN(C(C)(C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C28H36N6O5S/c1-26(2,3)39-25(36)27(4,5)33(6)40(37,38)20-11-9-19(10-12-20)31-23-22-21(13-18-30-24(22)35)34(32-23)28(16-17-29)14-7-8-15-28/h9-13,18H,7-8,14-16H2,1-6H3,(H,30,35)(H,31,32)
• InChIKey: HTCAIMKNUSQAOW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 150.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate (CID 136950666) is tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate is CN(C(C)(C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCC3)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?

The InChIKey is HTCAIMKNUSQAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-26(2,3)39-25(36)27(4,5)33(6)40(37,38)20-11-9-19(10-12-20)31-23-22-21(13-18-30-24(22)35)34(32-23)28(16-17-29)14-7-8-15-28/h9-13,18H,7-8,14-16H2,1-6H3,(H,30,35)(H,31,32).

What are the key properties of tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?

tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 568.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 136950666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).