tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C38H40N6O6S — CID 118537748

About tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118537748) has the molecular formula C38H40N6O6S and a molecular weight of 708.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 118537748
• Molecular Formula: C38H40N6O6S
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.27
• IUPAC Name: tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cn2)CC1
• InChI: InChI=1S/C38H40N6O6S/c1-38(2,3)50-37(45)42-17-12-29(13-18-42)43-25-28(24-41-43)34-22-33-32(11-16-40-36(33)44(34)51(46,47)31-7-5-4-6-8-31)26-9-10-35(27(21-26)23-39)49-30-14-19-48-20-15-30/h4-11,16,21-22,24-25,29-30H,12-15,17-20H2,1-3H3
• InChIKey: UNXDFNSIJAOBAB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 141.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118537748) is tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is UNXDFNSIJAOBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O6S/c1-38(2,3)50-37(45)42-17-12-29(13-18-42)43-25-28(24-41-43)34-22-33-32(11-16-40-36(33)44(34)51(46,47)31-7-5-4-6-8-31)26-9-10-35(27(21-26)23-39)49-30-14-19-48-20-15-30/h4-11,16,21-22,24-25,29-30H,12-15,17-20H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 708.84 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118537748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).