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

C31H31F6N7O5S — CID 163397479

IUPACN-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4C[C@H](C(O)C(F)(F)F)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C31H31F6N7O5S/c1-4-6-25-39-16(3)26-29(46)40-28(41-44(25)26)21-13-20(9-10-24(21)49-5-2)50(47,48)42-18-11-23(27(45)31(35,36)37)43(15-18)19-8-7-17(14-38)22(12-19)30(32,33)34/h7-10,12-13,18,23,27,42,45H,4-6,11,15H2,1-3H3,(H,40,41,46)/t18?,23-,27?/m1/s1
InChIKeyPCOBMSCYPQWYBT-QTDGRNKISA-N
MW727.69 g/mol
LogP4.48
Rot. Bonds10

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

N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 163397479) has the molecular formula C31H31F6N7O5S and a molecular weight of 727.69 g/mol. Its IUPAC name is N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID163397479
Molecular FormulaC31H31F6N7O5S
Molecular Weight727.69 g/mol
Exact Mass727.20
IUPAC NameN-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4C[C@H](C(O)C(F)(F)F)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C31H31F6N7O5S/c1-4-6-25-39-16(3)26-29(46)40-28(41-44(25)26)21-13-20(9-10-24(21)49-5-2)50(47,48)42-18-11-23(27(45)31(35,36)37)43(15-18)19-8-7-17(14-38)22(12-19)30(32,33)34/h7-10,12-13,18,23,27,42,45H,4-6,11,15H2,1-3H3,(H,40,41,46)/t18?,23-,27?/m1/s1
InChIKeyPCOBMSCYPQWYBT-QTDGRNKISA-N
XLogP4.48
TPSA165.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.69
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-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-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 163397479) is N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4C[C@H](C(O)C(F)(F)F)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.
What is the InChIKey of N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is PCOBMSCYPQWYBT-QTDGRNKISA-N. The full InChI is InChI=1S/C31H31F6N7O5S/c1-4-6-25-39-16(3)26-29(46)40-28(41-44(25)26)21-13-20(9-10-24(21)49-5-2)50(47,48)42-18-11-23(27(45)31(35,36)37)43(15-18)19-8-7-17(14-38)22(12-19)30(32,33)34/h7-10,12-13,18,23,27,42,45H,4-6,11,15H2,1-3H3,(H,40,41,46)/t18?,23-,27?/m1/s1.
What are the key properties of N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 727.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 163397479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).