1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C27H21ClFN9O3S — CID 118323787

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323787) has the molecular formula C27H21ClFN9O3S and a molecular weight of 606.04 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323787
• Molecular Formula: C27H21ClFN9O3S
• Molecular Weight: 606.04 g/mol
• Exact Mass: 605.12
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3ccccc3Cl)ns2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C27H21ClFN9O3S/c28-19-4-2-1-3-17(19)25-33-27(42-36-25)34-26(41)21-10-16(29)12-37(21)22(39)13-38-20-6-5-14(15-7-8-31-32-11-15)9-18(20)23(35-38)24(30)40/h1-9,11,16,21H,10,12-13H2,(H2,30,40)(H,33,34,36,41)/t16-,21+/m1/s1
• InChIKey: ZAIOBGNYNNPPIX-IERDGZPVSA-N
• XLogP: 3.34
• TPSA: 161.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.04
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323787) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3ccccc3Cl)ns2)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is ZAIOBGNYNNPPIX-IERDGZPVSA-N. The full InChI is InChI=1S/C27H21ClFN9O3S/c28-19-4-2-1-3-17(19)25-33-27(42-36-25)34-26(41)21-10-16(29)12-37(21)22(39)13-38-20-6-5-14(15-7-8-31-32-11-15)9-18(20)23(35-38)24(30)40/h1-9,11,16,21H,10,12-13H2,(H2,30,40)(H,33,34,36,41)/t16-,21+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 606.04 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).