1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C25H21ClF2N6O3S — CID 126618493

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126618493) has the molecular formula C25H21ClF2N6O3S and a molecular weight of 559.00 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• PubChem CID: 126618493
• Molecular Formula: C25H21ClF2N6O3S
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.11
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• SMILES: Cc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
• InChI: InChI=1S/C25H21ClF2N6O3S/c1-12-30-24-22(38-12)21(23(29)36)32-34(24)11-19(35)33-10-13(27)9-18(33)25(37)31-17-8-4-6-15(20(17)28)14-5-2-3-7-16(14)26/h2-8,13,18H,9-11H2,1H3,(H2,29,36)(H,31,37)/t13-,18+/m1/s1
• InChIKey: GVYNLHHRSCGHAC-ACJLOTCBSA-N
• XLogP: 3.94
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126618493) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is Cc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The InChIKey is GVYNLHHRSCGHAC-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H21ClF2N6O3S/c1-12-30-24-22(38-12)21(23(29)36)32-34(24)11-19(35)33-10-13(27)9-18(33)25(37)31-17-8-4-6-15(20(17)28)14-5-2-3-7-16(14)26/h2-8,13,18H,9-11H2,1H3,(H2,29,36)(H,31,37)/t13-,18+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 559.00 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126618493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).