2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H44N6O4S — CID 110067495

About 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067495) has the molecular formula C28H44N6O4S and a molecular weight of 560.77 g/mol. Its IUPAC name is 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067495
• Molecular Formula: C28H44N6O4S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.31
• IUPAC Name: 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCn3ccc(NS(C)(=O)=O)n3)ccc21
• InChI: InChI=1S/C28H44N6O4S/c1-22(2)12-17-32-15-8-6-5-7-9-16-34(23(3)35)26-11-10-24(20-25(26)21-32)28(36)29-14-19-33-18-13-27(30-33)31-39(4,37)38/h10-11,13,18,20,22H,5-9,12,14-17,19,21H2,1-4H3,(H,29,36)(H,30,31)
• InChIKey: FNUQWMWMHWHAIG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067495) is 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCn3ccc(NS(C)(=O)=O)n3)ccc21.

What is the InChIKey of 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is FNUQWMWMHWHAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O4S/c1-22(2)12-17-32-15-8-6-5-7-9-16-34(23(3)35)26-11-10-24(20-25(26)21-32)28(36)29-14-19-33-18-13-27(30-33)31-39(4,37)38/h10-11,13,18,20,22H,5-9,12,14-17,19,21H2,1-4H3,(H,29,36)(H,30,31).

What are the key properties of 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 560.77 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).