(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

C20H33F4N9O2 — CID 160805345

IUPAC(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
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H23F4N9O2.5H2/c1-10(2)14(16(34)27-9-20(22,23)24)29-15-13(21)8-26-19(30-15)33-17(25)31-18(32-33)28-11-4-6-12(35-3)7-5-11;;;;;/h4-8,10,14H,9H2,1-3H3,(H,27,34)(H,26,29,30)(H3,25,28,31,32);5*1H/t14-;;;;;/m1...../s1
InChIKeySDPPJJFGIQFRTE-NLQDPJAYSA-N
MW507.54 g/mol
LogP3.88
Rot. Bonds9

About (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

(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 (PubChem CID 160805345) has the molecular formula C20H33F4N9O2 and a molecular weight of 507.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160805345
Molecular FormulaC20H33F4N9O2
Molecular Weight507.54 g/mol
Exact Mass507.27
IUPAC Name(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
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H23F4N9O2.5H2/c1-10(2)14(16(34)27-9-20(22,23)24)29-15-13(21)8-26-19(30-15)33-17(25)31-18(32-33)28-11-4-6-12(35-3)7-5-11;;;;;/h4-8,10,14H,9H2,1-3H3,(H,27,34)(H,26,29,30)(H3,25,28,31,32);5*1H/t14-;;;;;/m1...../s1
InChIKeySDPPJJFGIQFRTE-NLQDPJAYSA-N
XLogP3.88
TPSA144.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 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

(2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(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 158863452
1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 159022255
2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 159497745
1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen
CID 160780166
(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374463
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
(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157005
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)-1-[2-[5-amino-3-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 162091909
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
2-[2-(4-methoxyphenyl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115571273
2-[1-(4-methoxyphenyl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115597064

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (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?
The InChIKey is SDPPJJFGIQFRTE-NLQDPJAYSA-N. The full InChI is InChI=1S/C20H23F4N9O2.5H2/c1-10(2)14(16(34)27-9-20(22,23)24)29-15-13(21)8-26-19(30-15)33-17(25)31-18(32-33)28-11-4-6-12(35-3)7-5-11;;;;;/h4-8,10,14H,9H2,1-3H3,(H,27,34)(H,26,29,30)(H3,25,28,31,32);5*1H/t14-;;;;;/m1...../s1.
What are the key properties of (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?
(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 has a molecular weight of 507.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160805345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).