1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide

C29H24ClFN8O3S — CID 123509153

About 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123509153) has the molecular formula C29H24ClFN8O3S and a molecular weight of 619.08 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123509153
• Molecular Formula: C29H24ClFN8O3S
• Molecular Weight: 619.08 g/mol
• Exact Mass: 618.14
• IUPAC Name: 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3ccccc3Cl)ns2)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C29H24ClFN8O3S/c1-16(40)22-13-38(24-7-6-18(9-21(22)24)34-19-10-32-15-33-11-19)14-26(41)39-12-17(31)8-25(39)28(42)36-29-35-27(37-43-29)20-4-2-3-5-23(20)30/h2-7,9-11,13,15,17,25,34H,8,12,14H2,1H3,(H,35,36,37,42)
• InChIKey: TVYTXIFEGGLDBX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.08
LogP ≤ 5	5.13
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]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide (CID 123509153) is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3ccccc3Cl)ns2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is TVYTXIFEGGLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN8O3S/c1-16(40)22-13-38(24-7-6-18(9-21(22)24)34-19-10-32-15-33-11-19)14-26(41)39-12-17(31)8-25(39)28(42)36-29-35-27(37-43-29)20-4-2-3-5-23(20)30/h2-7,9-11,13,15,17,25,34H,8,12,14H2,1H3,(H,35,36,37,42).

What are the key properties of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 619.08 g/mol, XLogP of 5.13, 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]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123509153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).