3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide

C22H27N5O3S — CID 163581752

About 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide

3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide (PubChem CID 163581752) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide
• PubChem CID: 163581752
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide
• SMILES: N#CCCCS(=O)(=O)NC1CC=C(c2cc(NCC(=O)C3CC3)nc3[nH]ccc23)CC1
• InChI: InChI=1S/C22H27N5O3S/c23-10-1-2-12-31(29,30)27-17-7-5-15(6-8-17)19-13-21(25-14-20(28)16-3-4-16)26-22-18(19)9-11-24-22/h5,9,11,13,16-17,27H,1-4,6-8,12,14H2,(H2,24,25,26)
• InChIKey: GIDBHPDVSMKLNC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 127.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide?

The IUPAC name of 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide (CID 163581752) is 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide.

What is the SMILES notation for 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide?

The canonical SMILES for 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide is N#CCCCS(=O)(=O)NC1CC=C(c2cc(NCC(=O)C3CC3)nc3[nH]ccc23)CC1.

What is the InChIKey of 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide?

The InChIKey is GIDBHPDVSMKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c23-10-1-2-12-31(29,30)27-17-7-5-15(6-8-17)19-13-21(25-14-20(28)16-3-4-16)26-22-18(19)9-11-24-22/h5,9,11,13,16-17,27H,1-4,6-8,12,14H2,(H2,24,25,26).

What are the key properties of 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide?

3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide has a molecular weight of 441.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[4-[6-[(2-cyclopropyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 163581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).