2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide

C29H28ClF2N7O4 — CID 123726327

About 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide

2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 123726327) has the molecular formula C29H28ClF2N7O4 and a molecular weight of 612.04 g/mol. Its IUPAC name is 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 123726327
• Molecular Formula: C29H28ClF2N7O4
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.19
• IUPAC Name: 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide
• SMILES: COc1ncc(C2C(C(N)=O)=NN(CC(=O)N3CC(F)CC3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C2C)cn1
• InChI: InChI=1S/C29H28ClF2N7O4/c1-15-24(16-11-34-29(43-2)35-12-16)26(27(33)41)37-39(15)14-23(40)38-13-17(31)10-22(38)28(42)36-21-9-5-7-19(25(21)32)18-6-3-4-8-20(18)30/h3-9,11-12,15,17,22,24H,10,13-14H2,1-2H3,(H2,33,41)(H,36,42)
• InChIKey: TVZBNIDCVPYAMN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 143.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide (CID 123726327) is 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide.

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

The canonical SMILES for 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide is COc1ncc(C2C(C(N)=O)=NN(CC(=O)N3CC(F)CC3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C2C)cn1.

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

The InChIKey is TVZBNIDCVPYAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N7O4/c1-15-24(16-11-34-29(43-2)35-12-16)26(27(33)41)37-39(15)14-23(40)38-13-17(31)10-22(38)28(42)36-21-9-5-7-19(25(21)32)18-6-3-4-8-20(18)30/h3-9,11-12,15,17,22,24H,10,13-14H2,1-2H3,(H2,33,41)(H,36,42).

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

2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 612.04 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 123726327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).