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

C16H29F4N9O — CID 159882725

IUPAC(2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCC(C)Nc1nc(N)n(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H21F4N9O.4H2/c1-8(2)24-14-26-13(21)29(27-14)15-22-6-9(17)11(25-15)28-5-3-4-10(28)12(30)23-7-16(18,19)20;;;;/h6,8,10H,3-5,7H2,1-2H3,(H,23,30)(H3,21,24,26,27);4*1H/t10-;;;;/m1..../s1
InChIKeyNTSPUQNIVZXFFL-USOZLSCGSA-N
MW439.46 g/mol
LogP2.23
Rot. Bonds6

About (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-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-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 159882725) has the molecular formula C16H29F4N9O and a molecular weight of 439.46 g/mol. Its IUPAC name is (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-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-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID159882725
Molecular FormulaC16H29F4N9O
Molecular Weight439.46 g/mol
Exact Mass439.24
IUPAC Name(2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCC(C)Nc1nc(N)n(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H21F4N9O.4H2/c1-8(2)24-14-26-13(21)29(27-14)15-22-6-9(17)11(25-15)28-5-3-4-10(28)12(30)23-7-16(18,19)20;;;;/h6,8,10H,3-5,7H2,1-2H3,(H,23,30)(H3,21,24,26,27);4*1H/t10-;;;;/m1..../s1
InChIKeyNTSPUQNIVZXFFL-USOZLSCGSA-N
XLogP2.23
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-1-[2-[5-amino-3-(cyclopropylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157006
(2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157007
(2R)-1-[2-[5-amino-3-(propylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157008
(2R)-1-[2-[5-amino-3-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157009
(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
CID 59374471
(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59374511
2-(2,5-dioxoimidazolidin-1-yl)-N-[2-[2-(2,5-dioxoimidazolidin-1-yl)butanoylamino]-5-(trifluoromethyl)pyrimidin-4-yl]butanamide
CID 141483280
(2R)-1-[2-[5-amino-3-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157600764
(2R)-1-[2-[5-amino-3-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157657121
(2R)-1-[2-[5-amino-3-(cyclopropylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 158007451
(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 159996688
(2R)-1-[2-[5-amino-3-(propylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 161573262

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-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-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 159882725) is (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC(C)Nc1nc(N)n(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)n1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is NTSPUQNIVZXFFL-USOZLSCGSA-N. The full InChI is InChI=1S/C16H21F4N9O.4H2/c1-8(2)24-14-26-13(21)29(27-14)15-22-6-9(17)11(25-15)28-5-3-4-10(28)12(30)23-7-16(18,19)20;;;;/h6,8,10H,3-5,7H2,1-2H3,(H,23,30)(H3,21,24,26,27);4*1H/t10-;;;;/m1..../s1.
What are the key properties of (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-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-(propan-2-ylamino)-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 439.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[5-amino-3-(propan-2-ylamino)-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 159882725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).