4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine

C₅₂H₇₀N₁₀O₄S — CID 158870015

About 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine (PubChem CID 158870015) has the molecular formula C₅₂H₇₀N₁₀O₄S and a molecular weight of 931.26 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
• PubChem CID: 158870015
• Molecular Formula: C₅₂H₇₀N₁₀O₄S
• Molecular Weight: 931.26 g/mol
• Exact Mass: 930.53
• IUPAC Name: 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
• SMILES: CCOCCN(CC)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.CCOCCN(CC)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C29H37N5O3S.C23H33N5O/c1-4-33(15-16-37-5-2)25-13-11-22(12-14-25)23-17-27-28(24-19-31-32(3)20-24)21-34(29(27)30-18-23)38(35,36)26-9-7-6-8-10-26;1-4-28(10-11-29-5-2)20-8-6-17(7-9-20)18-12-21-22(15-25-23(21)24-13-18)19-14-26-27(3)16-19/h6-10,17-22,25H,4-5,11-16H2,1-3H3;12-17,20H,4-11H2,1-3H3,(H,24,25)
• InChIKey: JBSMEKWOMJIGJF-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.26
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?

The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine (CID 158870015) is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?

The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine is CCOCCN(CC)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.CCOCCN(CC)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?

The InChIKey is JBSMEKWOMJIGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S.C23H33N5O/c1-4-33(15-16-37-5-2)25-13-11-22(12-14-25)23-17-27-28(24-19-31-32(3)20-24)21-34(29(27)30-18-23)38(35,36)26-9-7-6-8-10-26;1-4-28(10-11-29-5-2)20-8-6-17(7-9-20)18-12-21-22(15-25-23(21)24-13-18)19-14-26-27(3)16-19/h6-10,17-22,25H,4-5,11-16H2,1-3H3;12-17,20H,4-11H2,1-3H3,(H,24,25).

What are the key properties of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine has a molecular weight of 931.26 g/mol, XLogP of 9.41, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 158870015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158870015 — identifiers, structure, computed properties (public domain)

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