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

C30H34FN9O3 — CID 123253943

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

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 123253943) has the molecular formula C30H34FN9O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 123253943
• Molecular Formula: C30H34FN9O3
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.28
• IUPAC Name: 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C30H34FN9O3/c1-19(41)26-16-39(27-6-5-21(9-25(26)27)35-23-10-32-18-33-11-23)17-29(42)40-13-20(31)8-28(40)30(43)36-22-4-3-7-38(14-22)24-12-34-37(2)15-24/h5-6,9-12,15-16,18,20,22,28,35H,3-4,7-8,13-14,17H2,1-2H3,(H,36,43)
• InChIKey: MWQHZUNYDRLVBN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 130.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (CID 123253943) is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(Nc3cncnc3)cc12.

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

The InChIKey is MWQHZUNYDRLVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O3/c1-19(41)26-16-39(27-6-5-21(9-25(26)27)35-23-10-32-18-33-11-23)17-29(42)40-13-20(31)8-28(40)30(43)36-22-4-3-7-38(14-22)24-12-34-37(2)15-24/h5-6,9-12,15-16,18,20,22,28,35H,3-4,7-8,13-14,17H2,1-2H3,(H,36,43).

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

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123253943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).