(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

C16H21F4N9O — CID 25157007

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
SMILESCC(C)Nc1nc(N)n(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)n1
InChIInChI=1S/C16H21F4N9O/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)/t10-/m1/s1
InChIKeyHSLYNXSXLAHTIL-SNVBAGLBSA-N
MW431.40 g/mol
LogP1.25
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

(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 (PubChem CID 25157007) has the molecular formula C16H21F4N9O and a molecular weight of 431.40 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 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
PubChem CID25157007
Molecular FormulaC16H21F4N9O
Molecular Weight431.40 g/mol
Exact Mass431.18
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
SMILESCC(C)Nc1nc(N)n(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)n1
InChIInChI=1S/C16H21F4N9O/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)/t10-/m1/s1
InChIKeyHSLYNXSXLAHTIL-SNVBAGLBSA-N
XLogP1.25
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.25
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 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-(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-(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
(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?
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 (CID 25157007) 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.
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?
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 is CC(C)Nc1nc(N)n(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)n1.
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?
The InChIKey is HSLYNXSXLAHTIL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21F4N9O/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)/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?
(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 has a molecular weight of 431.40 g/mol, XLogP of 1.25, 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 is sourced from PubChem (CID 25157007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).