(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

C31H29FN8O3 — CID 118322507

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 118322507) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 118322507
• Molecular Formula: C31H29FN8O3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.23
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccc2-n2nccc2C)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C31H29FN8O3/c1-19-9-10-35-40(19)28-6-4-3-5-26(28)37-31(43)29-11-21(32)15-39(29)30(42)17-38-16-25(20(2)41)24-12-22(7-8-27(24)38)36-23-13-33-18-34-14-23/h3-10,12-14,16,18,21,29,36H,11,15,17H2,1-2H3,(H,37,43)/t21-,29+/m1/s1
• InChIKey: FNXTWAABCNBCFJ-PBBNMVCDSA-N
• XLogP: 4.45
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 118322507) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccc2-n2nccc2C)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is FNXTWAABCNBCFJ-PBBNMVCDSA-N. The full InChI is InChI=1S/C31H29FN8O3/c1-19-9-10-35-40(19)28-6-4-3-5-26(28)37-31(43)29-11-21(32)15-39(29)30(42)17-38-16-25(20(2)41)24-12-22(7-8-27(24)38)36-23-13-33-18-34-14-23/h3-10,12-14,16,18,21,29,36H,11,15,17H2,1-2H3,(H,37,43)/t21-,29+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-(5-methylpyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).