2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H27N7O4S — CID 164619137

About 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 164619137) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 164619137
• Molecular Formula: C26H27N7O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
• InChI: InChI=1S/C26H27N7O4S/c1-2-3-10-38(35,36)31-16-26(17-31,7-8-27)32-14-19(13-30-32)33-22(23-5-4-20(15-34)37-23)11-18-12-29-25-21(24(18)33)6-9-28-25/h4-6,9,11-14,34H,2-3,7,10,15-17H2,1H3,(H,28,29)
• InChIKey: KSEDMRMXUWCKCX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 145.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 164619137) is 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1.

What is the InChIKey of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is KSEDMRMXUWCKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-2-3-10-38(35,36)31-16-26(17-31,7-8-27)32-14-19(13-30-32)33-22(23-5-4-20(15-34)37-23)11-18-12-29-25-21(24(18)33)6-9-28-25/h4-6,9,11-14,34H,2-3,7,10,15-17H2,1H3,(H,28,29).

What are the key properties of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 533.61 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 164619137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).