(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

C16H19F4N9O — CID 25157006

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
SMILESNc1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C16H19F4N9O/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)/t10-/m1/s1
InChIKeyXKEGXTCRIRADJN-SNVBAGLBSA-N
MW429.38 g/mol
LogP1.00
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

(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 (PubChem CID 25157006) has the molecular formula C16H19F4N9O and a molecular weight of 429.38 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 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
PubChem CID25157006
Molecular FormulaC16H19F4N9O
Molecular Weight429.38 g/mol
Exact Mass429.16
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
SMILESNc1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C16H19F4N9O/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)/t10-/m1/s1
InChIKeyXKEGXTCRIRADJN-SNVBAGLBSA-N
XLogP1.00
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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?
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 (CID 25157006) 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.
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?
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 is Nc1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.
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?
The InChIKey is XKEGXTCRIRADJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19F4N9O/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)/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?
(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 has a molecular weight of 429.38 g/mol, XLogP of 1.00, 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 is sourced from PubChem (CID 25157006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).