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

C29H30F3N7O3S — CID 170277933

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C29H30F3N7O3S/c1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)42-5-2)43(41)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32/h7-10,13-14,19,37H,4-6,11-12,16H2,1-3H3,(H,35,36,40)
InChIKeyRVKCMURXPKEKHM-UHFFFAOYSA-N
MW613.67 g/mol
LogP4.53
Rot. Bonds9

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

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide (PubChem CID 170277933) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide
PubChem CID170277933
Molecular FormulaC29H30F3N7O3S
Molecular Weight613.67 g/mol
Exact Mass613.21
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C29H30F3N7O3S/c1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)42-5-2)43(41)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32/h7-10,13-14,19,37H,4-6,11-12,16H2,1-3H3,(H,35,36,40)
InChIKeyRVKCMURXPKEKHM-UHFFFAOYSA-N
XLogP4.53
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide (CID 170277933) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide.
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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide?
The InChIKey is RVKCMURXPKEKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)42-5-2)43(41)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32/h7-10,13-14,19,37H,4-6,11-12,16H2,1-3H3,(H,35,36,40).
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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide has a molecular weight of 613.67 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfinamide is sourced from PubChem (CID 170277933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).