(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C19H19F4N9O — CID 25157005

IUPAC(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESNc1nc(Nc2ccccc2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C19H19F4N9O/c20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23/h1-3,5-6,9,13H,4,7-8,10H2,(H,26,33)(H3,24,27,29,30)/t13-/m1/s1
InChIKeyFAPZRJQGGXWWEO-CYBMUJFWSA-N
MW465.42 g/mol
LogP2.17
Rot. Bonds6

About (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 25157005) has the molecular formula C19H19F4N9O and a molecular weight of 465.42 g/mol. Its IUPAC name is (2R)-1-[2-(5-amino-3-anilino-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-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID25157005
Molecular FormulaC19H19F4N9O
Molecular Weight465.42 g/mol
Exact Mass465.16
IUPAC Name(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESNc1nc(Nc2ccccc2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C19H19F4N9O/c20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23/h1-3,5-6,9,13H,4,7-8,10H2,(H,26,33)(H3,24,27,29,30)/t13-/m1/s1
InChIKeyFAPZRJQGGXWWEO-CYBMUJFWSA-N
XLogP2.17
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.17
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-anilino-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-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 25157005) is (2R)-1-[2-(5-amino-3-anilino-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-anilino-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-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Nc1nc(Nc2ccccc2)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-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is FAPZRJQGGXWWEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F4N9O/c20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23/h1-3,5-6,9,13H,4,7-8,10H2,(H,26,33)(H3,24,27,29,30)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 465.42 g/mol, XLogP of 2.17, 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-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25157005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).