N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C29H32F3N7O4S — CID 169489752

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)ccc1OCC)NC2=O
InChIInChI=1S/C29H32F3N7O4S/c1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)43-5-2)44(41,42)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32/h7-10,13-14,19,27,36-37H,4-6,11-12,16H2,1-3H3,(H,35,40)
InChIKeyFSIZQQAFNAXFIT-UHFFFAOYSA-N
MW631.68 g/mol
LogP3.98
Rot. Bonds9

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 169489752) has the molecular formula C29H32F3N7O4S and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID169489752
Molecular FormulaC29H32F3N7O4S
Molecular Weight631.68 g/mol
Exact Mass631.22
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)ccc1OCC)NC2=O
InChIInChI=1S/C29H32F3N7O4S/c1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)43-5-2)44(41,42)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32/h7-10,13-14,19,27,36-37H,4-6,11-12,16H2,1-3H3,(H,35,40)
InChIKeyFSIZQQAFNAXFIT-UHFFFAOYSA-N
XLogP3.98
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 169489752) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)ccc1OCC)NC2=O.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is FSIZQQAFNAXFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4S/c1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)43-5-2)44(41,42)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32/h7-10,13-14,19,27,36-37H,4-6,11-12,16H2,1-3H3,(H,35,40).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 631.68 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 169489752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).