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

C20H21F4N9O2 — CID 25156728

IUPAC(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1
InChIInChI=1S/C20H21F4N9O2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31)/t14-/m1/s1
InChIKeyRCTIBOCDDUFAMD-CQSZACIVSA-N
MW495.44 g/mol
LogP2.18
Rot. Bonds7

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

(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 25156728) has the molecular formula C20H21F4N9O2 and a molecular weight of 495.44 g/mol. Its IUPAC name is (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-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-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID25156728
Molecular FormulaC20H21F4N9O2
Molecular Weight495.44 g/mol
Exact Mass495.18
IUPAC Name(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1
InChIInChI=1S/C20H21F4N9O2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31)/t14-/m1/s1
InChIKeyRCTIBOCDDUFAMD-CQSZACIVSA-N
XLogP2.18
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-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-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 25156728) is (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-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-(4-methoxyanilino)-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-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1.
What is the InChIKey of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is RCTIBOCDDUFAMD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F4N9O2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 495.44 g/mol, XLogP of 2.18, 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-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25156728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).