(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide

C24H24F4N6O4 — CID 126623943

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C24H24F4N6O4/c1-13(35)22-18-7-15(16-9-30-14(2)31-10-16)3-4-19(18)34(32-22)12-21(36)33-11-17(25)8-20(33)23(37)29-5-6-38-24(26,27)28/h3-4,7,9-10,17,20H,5-6,8,11-12H2,1-2H3,(H,29,37)/t17-,20+/m1/s1
InChIKeyNJSDTKQTGHLTNP-XLIONFOSSA-N
MW536.49 g/mol
LogP2.60
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide (PubChem CID 126623943) has the molecular formula C24H24F4N6O4 and a molecular weight of 536.49 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide
PubChem CID126623943
Molecular FormulaC24H24F4N6O4
Molecular Weight536.49 g/mol
Exact Mass536.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C24H24F4N6O4/c1-13(35)22-18-7-15(16-9-30-14(2)31-10-16)3-4-19(18)34(32-22)12-21(36)33-11-17(25)8-20(33)23(37)29-5-6-38-24(26,27)28/h3-4,7,9-10,17,20H,5-6,8,11-12H2,1-2H3,(H,29,37)/t17-,20+/m1/s1
InChIKeyNJSDTKQTGHLTNP-XLIONFOSSA-N
XLogP2.60
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide (CID 126623943) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NJSDTKQTGHLTNP-XLIONFOSSA-N. The full InChI is InChI=1S/C24H24F4N6O4/c1-13(35)22-18-7-15(16-9-30-14(2)31-10-16)3-4-19(18)34(32-22)12-21(36)33-11-17(25)8-20(33)23(37)29-5-6-38-24(26,27)28/h3-4,7,9-10,17,20H,5-6,8,11-12H2,1-2H3,(H,29,37)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 536.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).