(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

C35H34F4N6O7S — CID 86345823

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;2,2,2-trifluoroacetic acid
SMILESCNCCC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33FN6O5S.C2HF3O2/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;3-2(4,5)1(6)7/h5-16,19-21,35H,17-18H2,1-4H3,(H,36,42);(H,6,7)/t21-;/m1./s1
InChIKeyPWPZWFPRTYTWHP-ZMBIFBSDSA-N
MW758.75 g/mol
LogP5.60
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;2,2,2-trifluoroacetic acid

(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 (PubChem CID 86345823) has the molecular formula C35H34F4N6O7S and a molecular weight of 758.75 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID86345823
Molecular FormulaC35H34F4N6O7S
Molecular Weight758.75 g/mol
Exact Mass758.21
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;2,2,2-trifluoroacetic acid
SMILESCNCCC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33FN6O5S.C2HF3O2/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;3-2(4,5)1(6)7/h5-16,19-21,35H,17-18H2,1-4H3,(H,36,42);(H,6,7)/t21-;/m1./s1
InChIKeyPWPZWFPRTYTWHP-ZMBIFBSDSA-N
XLogP5.60
TPSA172.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.75
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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;2,2,2-trifluoroacetic acid 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
CID 86345824
[[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
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
[(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-[[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
(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]oxyethenyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 163954120
[[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

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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 86345823) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CNCCC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is PWPZWFPRTYTWHP-ZMBIFBSDSA-N. The full InChI is InChI=1S/C33H33FN6O5S.C2HF3O2/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;3-2(4,5)1(6)7/h5-16,19-21,35H,17-18H2,1-4H3,(H,36,42);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(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 has a molecular weight of 758.75 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86345823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).