4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C43H48ClN7O6S — CID 165136336

About 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165136336) has the molecular formula C43H48ClN7O6S and a molecular weight of 826.42 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165136336
• Molecular Formula: C43H48ClN7O6S
• Molecular Weight: 826.42 g/mol
• Exact Mass: 825.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COCNc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CN4CC=CCC4c4ccc(Cl)cc4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NC1CCOC1
• InChI: InChI=1S/C43H48ClN7O6S/c1-55-28-47-39-24-36(10-12-38(39)48-33-16-21-56-27-33)58(53,54)49-43(52)37-11-9-34(23-41(37)57-35-22-31-13-17-45-42(31)46-25-35)50-19-14-29(15-20-50)26-51-18-3-2-4-40(51)30-5-7-32(44)8-6-30/h2-3,5-13,17,22-25,29,33,40,47-48H,4,14-16,18-21,26-28H2,1H3,(H,45,46)(H,49,52)
• InChIKey: WWQYIZWJMWIHEF-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 150.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.42
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165136336) is 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COCNc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CN4CC=CCC4c4ccc(Cl)cc4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NC1CCOC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WWQYIZWJMWIHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN7O6S/c1-55-28-47-39-24-36(10-12-38(39)48-33-16-21-56-27-33)58(53,54)49-43(52)37-11-9-34(23-41(37)57-35-22-31-13-17-45-42(31)46-25-35)50-19-14-29(15-20-50)26-51-18-3-2-4-40(51)30-5-7-32(44)8-6-30/h2-3,5-13,17,22-25,29,33,40,47-48H,4,14-16,18-21,26-28H2,1H3,(H,45,46)(H,49,52).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 826.42 g/mol, XLogP of 7.56, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-1-yl]-N-[3-(methoxymethylamino)-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165136336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).