(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

C18H23F4N9O2 — CID 25157009

IUPAC(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
SMILESNc1nc(NCC2CCCO2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C18H23F4N9O2/c19-11-8-25-17(31-15(23)28-16(29-31)24-7-10-3-2-6-33-10)27-13(11)30-5-1-4-12(30)14(32)26-9-18(20,21)22/h8,10,12H,1-7,9H2,(H,26,32)(H3,23,24,28,29)/t10?,12-/m1/s1
InChIKeyTUTPMMCDVNZJNJ-TVKKRMFBSA-N
MW473.44 g/mol
LogP1.02
Rot. Bonds7

About (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

(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 (PubChem CID 25157009) has the molecular formula C18H23F4N9O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is (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 Properties

Compound Name(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
PubChem CID25157009
Molecular FormulaC18H23F4N9O2
Molecular Weight473.44 g/mol
Exact Mass473.19
IUPAC Name(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
SMILESNc1nc(NCC2CCCO2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C18H23F4N9O2/c19-11-8-25-17(31-15(23)28-16(29-31)24-7-10-3-2-6-33-10)27-13(11)30-5-1-4-12(30)14(32)26-9-18(20,21)22/h8,10,12H,1-7,9H2,(H,26,32)(H3,23,24,28,29)/t10?,12-/m1/s1
InChIKeyTUTPMMCDVNZJNJ-TVKKRMFBSA-N
XLogP1.02
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc(NCC2CCCO2)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-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is TUTPMMCDVNZJNJ-TVKKRMFBSA-N. The full InChI is InChI=1S/C18H23F4N9O2/c19-11-8-25-17(31-15(23)28-16(29-31)24-7-10-3-2-6-33-10)27-13(11)30-5-1-4-12(30)14(32)26-9-18(20,21)22/h8,10,12H,1-7,9H2,(H,26,32)(H3,23,24,28,29)/t10?,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.44 g/mol, XLogP of 1.02, 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-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25157009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).