N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C27H35N7O4S — CID 155995215

About N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995215) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995215
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CS(=O)(=O)Nc1ccnn1CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1
• InChI: InChI=1S/C27H35N7O4S/c1-39(37,38)32-25-11-15-31-34(25)18-16-30-26(35)22-7-8-24-23(19-22)20-29-12-5-3-2-4-6-17-33(24)27(36)21-9-13-28-14-10-21/h7-11,13-15,19,29,32H,2-6,12,16-18,20H2,1H3,(H,30,35)
• InChIKey: VQNPXVUTUQVQDH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995215) is N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CS(=O)(=O)Nc1ccnn1CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1.

What is the InChIKey of N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is VQNPXVUTUQVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-39(37,38)32-25-11-15-31-34(25)18-16-30-26(35)22-7-8-24-23(19-22)20-29-12-5-3-2-4-6-17-33(24)27(36)21-9-13-28-14-10-21/h7-11,13-15,19,29,32H,2-6,12,16-18,20H2,1H3,(H,30,35).

What are the key properties of N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).