1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide

C26H22ClF2N5O3S — CID 123935620

About 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide

1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 123935620) has the molecular formula C26H22ClF2N5O3S and a molecular weight of 558.01 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
• PubChem CID: 123935620
• Molecular Formula: C26H22ClF2N5O3S
• Molecular Weight: 558.01 g/mol
• Exact Mass: 557.11
• IUPAC Name: 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
• SMILES: Cc1cc2c(s1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
• InChI: InChI=1S/C26H22ClF2N5O3S/c1-13-9-19-24(38-13)23(25(30)36)32-34(19)12-21(35)33-11-14(28)10-20(33)26(37)31-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H2,30,36)(H,31,37)
• InChIKey: TVFJDHJADARRAG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide (CID 123935620) is 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide is Cc1cc2c(s1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.

What is the InChIKey of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?

The InChIKey is TVFJDHJADARRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O3S/c1-13-9-19-24(38-13)23(25(30)36)32-34(19)12-21(35)33-11-14(28)10-20(33)26(37)31-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H2,30,36)(H,31,37).

What are the key properties of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?

1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 558.01 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 123935620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).