4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H42ClN9O6S — CID 165172210

About 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165172210) has the molecular formula C44H42ClN9O6S and a molecular weight of 860.40 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165172210
• Molecular Formula: C44H42ClN9O6S
• Molecular Weight: 860.40 g/mol
• Exact Mass: 859.27
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(Cn4c(-c5ccc(Cl)cc5)nc5cccnc54)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1
• InChI: InChI=1S/C44H42ClN9O6S/c45-32-5-3-30(4-6-32)42-50-38-2-1-16-47-43(38)54(42)27-29-12-18-53(19-13-29)33-7-9-36(40(23-33)60-34-22-31-11-17-46-41(31)49-26-34)44(55)52-61(57,58)35-8-10-37(39(24-35)51-56)48-25-28-14-20-59-21-15-28/h1-11,16-17,22-24,26,28-29,48H,12-15,18-21,25,27H2,(H,46,49)(H,52,55)
• InChIKey: GLVPOWKZDLVRDX-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 185.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.40
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165172210) is 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(Cn4c(-c5ccc(Cl)cc5)nc5cccnc54)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is GLVPOWKZDLVRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClN9O6S/c45-32-5-3-30(4-6-32)42-50-38-2-1-16-47-43(38)54(42)27-29-12-18-53(19-13-29)33-7-9-36(40(23-33)60-34-22-31-11-17-46-41(31)49-26-34)44(55)52-61(57,58)35-8-10-37(39(24-35)51-56)48-25-28-14-20-59-21-15-28/h1-11,16-17,22-24,26,28-29,48H,12-15,18-21,25,27H2,(H,46,49)(H,52,55).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 860.40 g/mol, XLogP of 8.69, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165172210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).