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

C27H33FN6O3 — CID 126624021

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H33FN6O3/c1-16(35)25-21-10-18(19-12-30-17(2)31-13-19)6-7-22(21)34(32-25)15-24(36)33-14-20(28)11-23(33)26(37)29-9-8-27(3,4)5/h6-7,10,12-13,20,23H,8-9,11,14-15H2,1-5H3,(H,29,37)/t20-,23+/m1/s1
InChIKeyWUHQAYHLBNJMHL-OFNKIYASSA-N
MW508.60 g/mol
LogP3.50
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126624021) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126624021
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H33FN6O3/c1-16(35)25-21-10-18(19-12-30-17(2)31-13-19)6-7-22(21)34(32-25)15-24(36)33-14-20(28)11-23(33)26(37)29-9-8-27(3,4)5/h6-7,10,12-13,20,23H,8-9,11,14-15H2,1-5H3,(H,29,37)/t20-,23+/m1/s1
InChIKeyWUHQAYHLBNJMHL-OFNKIYASSA-N
XLogP3.50
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide (CID 126624021) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCC(C)(C)C)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]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WUHQAYHLBNJMHL-OFNKIYASSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-16(35)25-21-10-18(19-12-30-17(2)31-13-19)6-7-22(21)34(32-25)15-24(36)33-14-20(28)11-23(33)26(37)29-9-8-27(3,4)5/h6-7,10,12-13,20,23H,8-9,11,14-15H2,1-5H3,(H,29,37)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3,3-dimethylbutyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126624021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).