(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide

C29H25FN8O4 — CID 126623052

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncco3)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H25FN8O4/c1-16(39)27-21-10-18(19-12-32-17(2)33-13-19)6-7-23(21)38(36-27)15-26(40)37-14-20(30)11-24(37)28(41)35-25-5-3-4-22(34-25)29-31-8-9-42-29/h3-10,12-13,20,24H,11,14-15H2,1-2H3,(H,34,35,41)/t20-,24+/m1/s1
InChIKeyAANSXLDCALUQCV-YKSBVNFPSA-N
MW568.57 g/mol
LogP3.63
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126623052) has the molecular formula C29H25FN8O4 and a molecular weight of 568.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID126623052
Molecular FormulaC29H25FN8O4
Molecular Weight568.57 g/mol
Exact Mass568.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncco3)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H25FN8O4/c1-16(39)27-21-10-18(19-12-32-17(2)33-13-19)6-7-23(21)38(36-27)15-26(40)37-14-20(30)11-24(37)28(41)35-25-5-3-4-22(34-25)29-31-8-9-42-29/h3-10,12-13,20,24H,11,14-15H2,1-2H3,(H,34,35,41)/t20-,24+/m1/s1
InChIKeyAANSXLDCALUQCV-YKSBVNFPSA-N
XLogP3.63
TPSA149.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126623052) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncco3)n2)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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is AANSXLDCALUQCV-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H25FN8O4/c1-16(39)27-21-10-18(19-12-32-17(2)33-13-19)6-7-23(21)38(36-27)15-26(40)37-14-20(30)11-24(37)28(41)35-25-5-3-4-22(34-25)29-31-8-9-42-29/h3-10,12-13,20,24H,11,14-15H2,1-2H3,(H,34,35,41)/t20-,24+/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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 568.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[6-(1,3-oxazol-2-yl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).