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

C25H26N8O4S — CID 163210531

IUPAC2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)nc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C25H26N8O4S/c1-2-3-10-38(35,36)31-15-25(16-31,7-8-26)32-13-17(11-29-32)33-22-19-6-9-27-23(19)28-12-20(22)30-24(33)21-5-4-18(14-34)37-21/h4-6,9,11-13,34H,2-3,7,10,14-16H2,1H3,(H,27,28)
InChIKeyUODPAGZWADPVSB-UHFFFAOYSA-N
MW534.60 g/mol
LogP2.91
Rot. Bonds9

About 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 163210531) has the molecular formula C25H26N8O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID163210531
Molecular FormulaC25H26N8O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)nc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C25H26N8O4S/c1-2-3-10-38(35,36)31-15-25(16-31,7-8-26)32-13-17(11-29-32)33-22-19-6-9-27-23(19)28-12-20(22)30-24(33)21-5-4-18(14-34)37-21/h4-6,9,11-13,34H,2-3,7,10,14-16H2,1H3,(H,27,28)
InChIKeyUODPAGZWADPVSB-UHFFFAOYSA-N
XLogP2.91
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 163210531) is 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[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)nc4cnc5[nH]ccc5c43)cn2)C1.
What is the InChIKey of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UODPAGZWADPVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O4S/c1-2-3-10-38(35,36)31-15-25(16-31,7-8-26)32-13-17(11-29-32)33-22-19-6-9-27-23(19)28-12-20(22)30-24(33)21-5-4-18(14-34)37-21/h4-6,9,11-13,34H,2-3,7,10,14-16H2,1H3,(H,27,28).
What are the key properties of 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[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 534.60 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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 163210531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).