(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

C33H33FN6O5S — CID 86345824

IUPAC(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
SMILESCNCCC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC
InChIInChI=1S/C33H33FN6O5S/c1-21(22-5-10-25(34)11-6-22)32(42)36-26-12-7-23(8-13-26)24-9-16-30-37-33(38-39(30)20-24)40(31(41)17-18-35-2)28-15-14-27(46(4,43)44)19-29(28)45-3/h5-16,19-21,35H,17-18H2,1-4H3,(H,36,42)/t21-/m1/s1
InChIKeyGUICYQAZUGRBCL-OAQYLSRUSA-N
MW644.73 g/mol
LogP4.96
Rot. Bonds11

About (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide (PubChem CID 86345824) has the molecular formula C33H33FN6O5S and a molecular weight of 644.73 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
PubChem CID86345824
Molecular FormulaC33H33FN6O5S
Molecular Weight644.73 g/mol
Exact Mass644.22
IUPAC Name(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
SMILESCNCCC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC
InChIInChI=1S/C33H33FN6O5S/c1-21(22-5-10-25(34)11-6-22)32(42)36-26-12-7-23(8-13-26)24-9-16-30-37-33(38-39(30)20-24)40(31(41)17-18-35-2)28-15-14-27(46(4,43)44)19-29(28)45-3/h5-16,19-21,35H,17-18H2,1-4H3,(H,36,42)/t21-/m1/s1
InChIKeyGUICYQAZUGRBCL-OAQYLSRUSA-N
XLogP4.96
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide with MolForge

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Related Compounds

(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 86345823
[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate
CID 123258986
[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl (2R)-2-amino-2,3-dimethylbutanoate
CID 86345496
[(1R)-1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl] (2S,3S)-2-amino-3-methylpentanoate
CID 86345622
1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 86345582
[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate
CID 86345739
[1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate
CID 123770461
(2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
CID 86345906
1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 160679637
1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate
CID 144755670
[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate
CID 126756425
[1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate;iodomethane
CID 159640637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide (CID 86345824) is (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide is CNCCC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
The InChIKey is GUICYQAZUGRBCL-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H33FN6O5S/c1-21(22-5-10-25(34)11-6-22)32(42)36-26-12-7-23(8-13-26)24-9-16-30-37-33(38-39(30)20-24)40(31(41)17-18-35-2)28-15-14-27(46(4,43)44)19-29(28)45-3/h5-16,19-21,35H,17-18H2,1-4H3,(H,36,42)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
(2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide has a molecular weight of 644.73 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-N-[3-(methylamino)propanoyl]-4-methylsulfonylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide is sourced from PubChem (CID 86345824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).