2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide

C25H25FN6O2S — CID 163687131

IUPAC2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide
SMILESCC(N)=CC(=S)Nc1cc(N[C@H](Cc2ccc(-c3ccccn3)cc2)C(N)=O)c(F)cc1C(N)=O
InChIInChI=1S/C25H25FN6O2S/c1-14(27)10-23(35)32-20-13-21(18(26)12-17(20)24(28)33)31-22(25(29)34)11-15-5-7-16(8-6-15)19-4-2-3-9-30-19/h2-10,12-13,22,31H,11,27H2,1H3,(H2,28,33)(H2,29,34)(H,32,35)/t22-/m1/s1
InChIKeyNALNSRSNYFYSHO-JOCHJYFZSA-N
MW492.58 g/mol
LogP3.10
Rot. Bonds9

About 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide

2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide (PubChem CID 163687131) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide.

Molecular Properties

Compound Name2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide
PubChem CID163687131
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide
SMILESCC(N)=CC(=S)Nc1cc(N[C@H](Cc2ccc(-c3ccccn3)cc2)C(N)=O)c(F)cc1C(N)=O
InChIInChI=1S/C25H25FN6O2S/c1-14(27)10-23(35)32-20-13-21(18(26)12-17(20)24(28)33)31-22(25(29)34)11-15-5-7-16(8-6-15)19-4-2-3-9-30-19/h2-10,12-13,22,31H,11,27H2,1H3,(H2,28,33)(H2,29,34)(H,32,35)/t22-/m1/s1
InChIKeyNALNSRSNYFYSHO-JOCHJYFZSA-N
XLogP3.10
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide
CID 163843398
4-[[(2R)-1-amino-1-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67510735
4-[[(2R)-1-amino-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 69284962
4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509547
(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid
CID 53360237
4-[[(2R)-1-amino-3-(2-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67514822
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
CID 67406268
2-(4-pyridin-2-ylphenyl)acetamide
CID 57447645
4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine
CID 159901898
1-(4-pyridin-2-ylphenyl)butan-2-amine;hydrochloride
CID 170889160
2-phenylpyridine;propan-2-one
CID 174845023

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide?
The IUPAC name of 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide (CID 163687131) is 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide.
What is the SMILES notation for 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide?
The canonical SMILES for 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide is CC(N)=CC(=S)Nc1cc(N[C@H](Cc2ccc(-c3ccccn3)cc2)C(N)=O)c(F)cc1C(N)=O.
What is the InChIKey of 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide?
The InChIKey is NALNSRSNYFYSHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-14(27)10-23(35)32-20-13-21(18(26)12-17(20)24(28)33)31-22(25(29)34)11-15-5-7-16(8-6-15)19-4-2-3-9-30-19/h2-10,12-13,22,31H,11,27H2,1H3,(H2,28,33)(H2,29,34)(H,32,35)/t22-/m1/s1.
What are the key properties of 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide?
2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide has a molecular weight of 492.58 g/mol, XLogP of 3.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide is sourced from PubChem (CID 163687131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).