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

C25H23FN6O3S — CID 67510735

IUPAC4-[[(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
SMILESCc1cc(Nc2cc(N[C@H](Cc3ccc(-n4ccccc4=O)cc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C25H23FN6O3S/c1-14-10-22(36-31-14)30-19-13-20(18(26)12-17(19)24(27)34)29-21(25(28)35)11-15-5-7-16(8-6-15)32-9-3-2-4-23(32)33/h2-10,12-13,21,29-30H,11H2,1H3,(H2,27,34)(H2,28,35)/t21-/m1/s1
InChIKeyAGMZAWKIHKSZAI-OAQYLSRUSA-N
MW506.56 g/mol
LogP3.09
Rot. Bonds9

About 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

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 (PubChem CID 67510735) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID67510735
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name4-[[(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
SMILESCc1cc(Nc2cc(N[C@H](Cc3ccc(-n4ccccc4=O)cc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C25H23FN6O3S/c1-14-10-22(36-31-14)30-19-13-20(18(26)12-17(19)24(27)34)29-21(25(28)35)11-15-5-7-16(8-6-15)32-9-3-2-4-23(32)33/h2-10,12-13,21,29-30H,11H2,1H3,(H2,27,34)(H2,28,35)/t21-/m1/s1
InChIKeyAGMZAWKIHKSZAI-OAQYLSRUSA-N
XLogP3.09
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[[(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
(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-pyridin-2-ylpropanamide
CID 67508724
5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 134327337
2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide
CID 163687131
N-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 87426916
(2R)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-methyl-3-(2-methylphenyl)propanamide
CID 143454842
4-[(2-amino-3-methoxypropyl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509103
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 131889440
(2S)-2-[[2-(1-methylpyrrol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 29028446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2cc(N[C@H](Cc3ccc(-n4ccccc4=O)cc3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 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?
The InChIKey is AGMZAWKIHKSZAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-14-10-22(36-31-14)30-19-13-20(18(26)12-17(19)24(27)34)29-21(25(28)35)11-15-5-7-16(8-6-15)32-9-3-2-4-23(32)33/h2-10,12-13,21,29-30H,11H2,1H3,(H2,27,34)(H2,28,35)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.56 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67510735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).