4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen

C16H23F4N5O3 — CID 159756106

IUPAC4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c(C(=O)O)c2)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H]
InChIInChI=1S/C16H17F4N5O3.3H2/c1-7(2)11(14(26)23-6-16(18,19)20)24-13-9(17)5-22-12(25-13)8-3-10(15(27)28)21-4-8;;;/h3-5,7,11,21H,6H2,1-2H3,(H,23,26)(H,27,28)(H,22,24,25);3*1H/t11-;;;/m1.../s1
InChIKeyNEHBRTMXUWXLBJ-HCEFKKQBSA-N
MW409.38 g/mol
LogP3.16
Rot. Bonds7

About 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen

4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen (PubChem CID 159756106) has the molecular formula C16H23F4N5O3 and a molecular weight of 409.38 g/mol. Its IUPAC name is 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen
PubChem CID159756106
Molecular FormulaC16H23F4N5O3
Molecular Weight409.38 g/mol
Exact Mass409.17
IUPAC Name4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c(C(=O)O)c2)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H]
InChIInChI=1S/C16H17F4N5O3.3H2/c1-7(2)11(14(26)23-6-16(18,19)20)24-13-9(17)5-22-12(25-13)8-3-10(15(27)28)21-4-8;;;/h3-5,7,11,21H,6H2,1-2H3,(H,23,26)(H,27,28)(H,22,24,25);3*1H/t11-;;;/m1.../s1
InChIKeyNEHBRTMXUWXLBJ-HCEFKKQBSA-N
XLogP3.16
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen with MolForge

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Related Compounds

N-cyclopropyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen
CID 160969090
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 54576472
2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59374426
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160805345
(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374463
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 158782295
(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160817471
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422358
(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 59374440

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen?
The IUPAC name of 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen (CID 159756106) is 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen.
What is the SMILES notation for 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen?
The canonical SMILES for 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen is CC(C)[C@@H](Nc1nc(-c2c[nH]c(C(=O)O)c2)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].
What is the InChIKey of 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen?
The InChIKey is NEHBRTMXUWXLBJ-HCEFKKQBSA-N. The full InChI is InChI=1S/C16H17F4N5O3.3H2/c1-7(2)11(14(26)23-6-16(18,19)20)24-13-9(17)5-22-12(25-13)8-3-10(15(27)28)21-4-8;;;/h3-5,7,11,21H,6H2,1-2H3,(H,23,26)(H,27,28)(H,22,24,25);3*1H/t11-;;;/m1.../s1.
What are the key properties of 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen?
4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen has a molecular weight of 409.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 159756106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).