4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H53N7O7S — CID 155600371

About 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600371) has the molecular formula C46H53N7O7S and a molecular weight of 848.04 g/mol. Its IUPAC name is 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600371
• Molecular Formula: C46H53N7O7S
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.37
• IUPAC Name: 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN(c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c(Oc2cnc3[nH]ccc3c2)c1)C1CCC(N2CCCC2c2ccccc2C2CC2)CC1
• InChI: InChI=1S/C46H53N7O7S/c1-51(33-10-12-34(13-11-33)52-22-4-7-42(52)39-6-3-2-5-38(39)31-8-9-31)35-14-16-40(44(26-35)60-36-25-32-18-21-47-45(32)49-29-36)46(54)50-61(57,58)37-15-17-41(43(27-37)53(55)56)48-28-30-19-23-59-24-20-30/h2-3,5-6,14-18,21,25-27,29-31,33-34,42,48H,4,7-13,19-20,22-24,28H2,1H3,(H,47,49)(H,50,54)
• InChIKey: INXPKIPPEVUDAW-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600371) is 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-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-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN(c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c(Oc2cnc3[nH]ccc3c2)c1)C1CCC(N2CCCC2c2ccccc2C2CC2)CC1.

What is the InChIKey of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is INXPKIPPEVUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N7O7S/c1-51(33-10-12-34(13-11-33)52-22-4-7-42(52)39-6-3-2-5-38(39)31-8-9-31)35-14-16-40(44(26-35)60-36-25-32-18-21-47-45(32)49-29-36)46(54)50-61(57,58)37-15-17-41(43(27-37)53(55)56)48-28-30-19-23-59-24-20-30/h2-3,5-6,14-18,21,25-27,29-31,33-34,42,48H,4,7-13,19-20,22-24,28H2,1H3,(H,47,49)(H,50,54).

What are the key properties of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 848.04 g/mol, XLogP of 8.68, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).