tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate

C28H35N5O6S — CID 136950650

About tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate

tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate (PubChem CID 136950650) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate
• PubChem CID: 136950650
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate
• SMILES: CC(C)(C)OC(=O)CC(C)(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C28H35N5O6S/c1-26(2,3)39-22(34)17-27(4,5)40(36,37)20-9-7-19(8-10-20)31-24-23-21(11-15-30-25(23)35)33(32-24)28(13-14-29)12-6-16-38-18-28/h7-11,15H,6,12-13,16-18H2,1-5H3,(H,30,35)(H,31,32)/t28-/m0/s1
• InChIKey: VRUJNYFUVQOSRM-NDEPHWFRSA-N
• XLogP: 4.17
• TPSA: 156.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate (CID 136950650) is tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate.

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

The canonical SMILES for tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate is CC(C)(C)OC(=O)CC(C)(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1.

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

The InChIKey is VRUJNYFUVQOSRM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-26(2,3)39-22(34)17-27(4,5)40(36,37)20-9-7-19(8-10-20)31-24-23-21(11-15-30-25(23)35)33(32-24)28(13-14-29)12-6-16-38-18-28/h7-11,15H,6,12-13,16-18H2,1-5H3,(H,30,35)(H,31,32)/t28-/m0/s1.

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

tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate has a molecular weight of 569.68 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate is sourced from PubChem (CID 136950650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).