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

C19H19FN6O2S — CID 69284962

IUPAC4-[[(2R)-1-amino-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3cccnc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C19H19FN6O2S/c1-10-5-17(29-26-10)25-14-8-15(13(20)7-12(14)18(21)27)24-16(19(22)28)6-11-3-2-4-23-9-11/h2-5,7-9,16,24-25H,6H2,1H3,(H2,21,27)(H2,22,28)/t16-/m1/s1
InChIKeyCLBUVHIPZWNKPA-MRXNPFEDSA-N
MW414.47 g/mol
LogP2.34
Rot. Bonds8

About 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

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 (PubChem CID 69284962) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(2R)-1-amino-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID69284962
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name4-[[(2R)-1-amino-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3cccnc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C19H19FN6O2S/c1-10-5-17(29-26-10)25-14-8-15(13(20)7-12(14)18(21)27)24-16(19(22)28)6-11-3-2-4-23-9-11/h2-5,7-9,16,24-25H,6H2,1H3,(H2,21,27)(H2,22,28)/t16-/m1/s1
InChIKeyCLBUVHIPZWNKPA-MRXNPFEDSA-N
XLogP2.34
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N,N-dimethyl-2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]benzamide
CID 44452778
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-{[benzylcarbamoyl-(4-dimethylamino-phenyl)-methyl]-pyridin-3-ylmethyl-amide}
CID 3185582
ALP-POS-95f71980-2
CID 156906385
4-Amino-N5-[(cyclohexylcarbamoyl)(4-fluorophenyl)methyl]-N5-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177514
4-Amino-N5-[(cyclopentylcarbamoyl)[4-(dimethylamino)phenyl]methyl]-N5-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185662
4-Amino-N5-[(4-fluorophenyl)({[(4-fluorophenyl)methyl]carbamoyl})methyl]-N5-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188839
N-(2-fluoro-4-methylphenyl)-4-(pyridin-4-ylmethylamino)isothiazole-3-carboxamide
CID 44590991
US9656988, Example 77
CID 118115182
4-Amino-N5-[(cyclopentylcarbamoyl)(4-fluorophenyl)methyl]-N5-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177546
3-(4-fluorophenyl)-N~5~-[1-(2-pyridyl)ethyl]-5-isothiazolecarboxamide
CID 53201180
4-propionamido-3-(pyridin-2-yl)-N-(4-(trifluoromethyl)benzyl)isothiazole-5-carboxamide
CID 49662435
4-cyclopropaneamido-N-[(4-fluorophenyl)methyl]-3-(pyridin-2-yl)-1,2-thiazole-5-carboxamide
CID 49662463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2cc(N[C@H](Cc3cccnc3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 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?
The InChIKey is CLBUVHIPZWNKPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-10-5-17(29-26-10)25-14-8-15(13(20)7-12(14)18(21)27)24-16(19(22)28)6-11-3-2-4-23-9-11/h2-5,7-9,16,24-25H,6H2,1H3,(H2,21,27)(H2,22,28)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.47 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69284962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).