(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C20H29F4N9O2 — CID 159751243

IUPAC(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H21F4N9O2.4H2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24;;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31);4*1H/t14-;;;;/m1..../s1
InChIKeyNDRJDBSYELHKBI-WGVOJFRMSA-N
MW503.51 g/mol
LogP3.16
Rot. Bonds7

About (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 159751243) has the molecular formula C20H29F4N9O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID159751243
Molecular FormulaC20H29F4N9O2
Molecular Weight503.51 g/mol
Exact Mass503.24
IUPAC Name(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H21F4N9O2.4H2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24;;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31);4*1H/t14-;;;;/m1..../s1
InChIKeyNDRJDBSYELHKBI-WGVOJFRMSA-N
XLogP3.16
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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

1-[4-(difluoromethoxy)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995668
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 117996022
2,2,2-Trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 142748496
1-(2-Fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
CID 44525973
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 134796089
1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 155511126
1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164785109
2-[methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8895463
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134796924
N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134797255
N-(2,2-difluoroethyl)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134799417
1-[4-(2-methoxyanilino)pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134795817

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 159751243) is (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is NDRJDBSYELHKBI-WGVOJFRMSA-N. The full InChI is InChI=1S/C20H21F4N9O2.4H2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24;;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31);4*1H/t14-;;;;/m1..../s1.
What are the key properties of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 503.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159751243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).