(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide

C26H27FN8O3 — CID 126622857

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C26H27FN8O3/c1-4-33-8-7-23(31-33)30-26(38)22-10-19(27)13-34(22)24(37)14-35-21-6-5-17(18-11-28-16(3)29-12-18)9-20(21)25(32-35)15(2)36/h5-9,11-12,19,22H,4,10,13-14H2,1-3H3,(H,30,31,38)/t19-,22+/m1/s1
InChIKeyCLUBHSYXODFBAB-KNQAVFIVSA-N
MW518.55 g/mol
LogP2.80
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622857) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622857
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C26H27FN8O3/c1-4-33-8-7-23(31-33)30-26(38)22-10-19(27)13-34(22)24(37)14-35-21-6-5-17(18-11-28-16(3)29-12-18)9-20(21)25(32-35)15(2)36/h5-9,11-12,19,22H,4,10,13-14H2,1-3H3,(H,30,31,38)/t19-,22+/m1/s1
InChIKeyCLUBHSYXODFBAB-KNQAVFIVSA-N
XLogP2.80
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide with MolForge

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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]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126622857) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide is CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CLUBHSYXODFBAB-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-4-33-8-7-23(31-33)30-26(38)22-10-19(27)13-34(22)24(37)14-35-21-6-5-17(18-11-28-16(3)29-12-18)9-20(21)25(32-35)15(2)36/h5-9,11-12,19,22H,4,10,13-14H2,1-3H3,(H,30,31,38)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(1-ethylpyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).