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

C26H28F2N6O3 — CID 126643176

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H28F2N6O3/c1-14(2)21(28)11-31-26(37)23-8-19(27)12-33(23)24(36)13-34-22-6-5-17(18-9-29-16(4)30-10-18)7-20(22)25(32-34)15(3)35/h5-7,9-10,19,23H,8,11-13H2,1-4H3,(H,31,37)/t19-,23+/m1/s1
InChIKeyQMXAYJXMGFTFFW-XXBNENTESA-N
MW510.55 g/mol
LogP3.32
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide (PubChem CID 126643176) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 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-fluoro-3-methylbut-2-enyl)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-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide
PubChem CID126643176
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H28F2N6O3/c1-14(2)21(28)11-31-26(37)23-8-19(27)12-33(23)24(36)13-34-22-6-5-17(18-9-29-16(4)30-10-18)7-20(22)25(32-34)15(3)35/h5-7,9-10,19,23H,8,11-13H2,1-4H3,(H,31,37)/t19-,23+/m1/s1
InChIKeyQMXAYJXMGFTFFW-XXBNENTESA-N
XLogP3.32
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.32
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]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)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-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide (CID 126643176) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)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-fluoro-3-methylbut-2-enyl)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-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC(F)=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]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The InChIKey is QMXAYJXMGFTFFW-XXBNENTESA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-14(2)21(28)11-31-26(37)23-8-19(27)12-33(23)24(36)13-34-22-6-5-17(18-9-29-16(4)30-10-18)7-20(22)25(32-34)15(3)35/h5-7,9-10,19,23H,8,11-13H2,1-4H3,(H,31,37)/t19-,23+/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-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.32, 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]-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).