(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

C16H23F4N9O — CID 158007451

IUPAC(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
SMILESNc1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H]
InChIInChI=1S/C16H19F4N9O.2H2/c17-9-6-22-15(29-13(21)26-14(27-29)24-8-3-4-8)25-11(9)28-5-1-2-10(28)12(30)23-7-16(18,19)20;;/h6,8,10H,1-5,7H2,(H,23,30)(H3,21,24,26,27);2*1H/t10-;;/m1../s1
InChIKeyFELVGYWJBGYHJE-YQFADDPSSA-N
MW433.41 g/mol
LogP1.49
Rot. Bonds6

About (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

(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 (PubChem CID 158007451) has the molecular formula C16H23F4N9O and a molecular weight of 433.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158007451
Molecular FormulaC16H23F4N9O
Molecular Weight433.41 g/mol
Exact Mass433.20
IUPAC Name(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
SMILESNc1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H]
InChIInChI=1S/C16H19F4N9O.2H2/c17-9-6-22-15(29-13(21)26-14(27-29)24-8-3-4-8)25-11(9)28-5-1-2-10(28)12(30)23-7-16(18,19)20;;/h6,8,10H,1-5,7H2,(H,23,30)(H3,21,24,26,27);2*1H/t10-;;/m1../s1
InChIKeyFELVGYWJBGYHJE-YQFADDPSSA-N
XLogP1.49
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].
What is the InChIKey of (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?
The InChIKey is FELVGYWJBGYHJE-YQFADDPSSA-N. The full InChI is InChI=1S/C16H19F4N9O.2H2/c17-9-6-22-15(29-13(21)26-14(27-29)24-8-3-4-8)25-11(9)28-5-1-2-10(28)12(30)23-7-16(18,19)20;;/h6,8,10H,1-5,7H2,(H,23,30)(H3,21,24,26,27);2*1H/t10-;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 433.41 g/mol, XLogP of 1.49, 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-(cyclopropylamino)-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 158007451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).