(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide

C26H25F5N4O3 — CID 87310103

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide
SMILESNc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)N(C[C@H](O)Cc2ccccc2)C(=O)C(F)(F)F)cn1
InChIInChI=1S/C26H25F5N4O3/c27-20-8-6-17(11-21(20)28)12-22(24(37)34-14-18-7-9-23(32)33-13-18)35(25(38)26(29,30)31)15-19(36)10-16-4-2-1-3-5-16/h1-9,11,13,19,22,36H,10,12,14-15H2,(H2,32,33)(H,34,37)/t19-,22+/m1/s1
InChIKeySHSGISKLKNOZKL-KNQAVFIVSA-N
MW536.50 g/mol
LogP3.16
Rot. Bonds10

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 87310103) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID87310103
Molecular FormulaC26H25F5N4O3
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide
SMILESNc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)N(C[C@H](O)Cc2ccccc2)C(=O)C(F)(F)F)cn1
InChIInChI=1S/C26H25F5N4O3/c27-20-8-6-17(11-21(20)28)12-22(24(37)34-14-18-7-9-23(32)33-13-18)35(25(38)26(29,30)31)15-19(36)10-16-4-2-1-3-5-16/h1-9,11,13,19,22,36H,10,12,14-15H2,(H2,32,33)(H,34,37)/t19-,22+/m1/s1
InChIKeySHSGISKLKNOZKL-KNQAVFIVSA-N
XLogP3.16
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide
CID 140547522
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
CID 68531591
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
CID 67207496
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide
CID 140547518
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide (CID 87310103) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide is Nc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)N(C[C@H](O)Cc2ccccc2)C(=O)C(F)(F)F)cn1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is SHSGISKLKNOZKL-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H25F5N4O3/c27-20-8-6-17(11-21(20)28)12-22(24(37)34-14-18-7-9-23(32)33-13-18)35(25(38)26(29,30)31)15-19(36)10-16-4-2-1-3-5-16/h1-9,11,13,19,22,36H,10,12,14-15H2,(H2,32,33)(H,34,37)/t19-,22+/m1/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 536.50 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 87310103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).