N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide

C32H32FN9O3S — CID 145250900

About N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide

N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 145250900) has the molecular formula C32H32FN9O3S and a molecular weight of 641.73 g/mol. Its IUPAC name is N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 145250900
• Molecular Formula: C32H32FN9O3S
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.23
• IUPAC Name: N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)Nc1cncc(/C2=C/C=c3/[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)/c3=C/CN2)c1
• InChI: InChI=1S/C32H32FN9O3S/c1-42(2)18-30(43)38-23-13-21(16-34-17-23)26-4-5-28-24(6-8-35-26)32(41-40-28)29-14-25-27(39-29)7-9-36-31(25)20-10-19(11-22(33)12-20)15-37-46(3,44)45/h4-7,9-14,16-17,35,37,39-40H,8,15,18H2,1-3H3,(H,38,43)/b24-6+,26-4-,28-5+
• InChIKey: HEPDLOVXDPCKIN-HVWQVERFSA-N
• XLogP: 1.91
• TPSA: 160.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (CID 145250900) is N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cncc(/C2=C/C=c3/[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)/c3=C/CN2)c1.

What is the InChIKey of N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The InChIKey is HEPDLOVXDPCKIN-HVWQVERFSA-N. The full InChI is InChI=1S/C32H32FN9O3S/c1-42(2)18-30(43)38-23-13-21(16-34-17-23)26-4-5-28-24(6-8-35-26)32(41-40-28)29-14-25-27(39-29)7-9-36-31(25)20-10-19(11-22(33)12-20)15-37-46(3,44)45/h4-7,9-14,16-17,35,37,39-40H,8,15,18H2,1-3H3,(H,38,43)/b24-6+,26-4-,28-5+.

What are the key properties of N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 641.73 g/mol, XLogP of 1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3aZ,7Z,9E)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5,6-dihydro-1H-pyrazolo[4,3-d]azocin-7-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 145250900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).