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

C27H30F2N6O3 — CID 126622846

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](C)C(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H30F2N6O3/c1-14(2)25(29)15(3)32-27(38)23-9-20(28)12-34(23)24(37)13-35-22-7-6-18(19-10-30-17(5)31-11-19)8-21(22)26(33-35)16(4)36/h6-8,10-11,15,20,23H,9,12-13H2,1-5H3,(H,32,38)/t15-,20+,23-/m0/s1
InChIKeyKFZRZBHPKIJHNU-NQKDMWHGSA-N
MW524.57 g/mol
LogP3.71
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 126622846) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
PubChem CID126622846
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](C)C(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H30F2N6O3/c1-14(2)25(29)15(3)32-27(38)23-9-20(28)12-34(23)24(37)13-35-22-7-6-18(19-10-30-17(5)31-11-19)8-21(22)26(33-35)16(4)36/h6-8,10-11,15,20,23H,9,12-13H2,1-5H3,(H,32,38)/t15-,20+,23-/m0/s1
InChIKeyKFZRZBHPKIJHNU-NQKDMWHGSA-N
XLogP3.71
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.71
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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide (CID 126622846) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](C)C(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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KFZRZBHPKIJHNU-NQKDMWHGSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-14(2)25(29)15(3)32-27(38)23-9-20(28)12-34(23)24(37)13-35-22-7-6-18(19-10-30-17(5)31-11-19)8-21(22)26(33-35)16(4)36/h6-8,10-11,15,20,23H,9,12-13H2,1-5H3,(H,32,38)/t15-,20+,23-/m0/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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.71, 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-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126622846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).