4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid

C39H37ClF2N6O5 — CID 118322572

About 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid

4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid (PubChem CID 118322572) has the molecular formula C39H37ClF2N6O5 and a molecular weight of 743.21 g/mol. Its IUPAC name is 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid
• PubChem CID: 118322572
• Molecular Formula: C39H37ClF2N6O5
• Molecular Weight: 743.21 g/mol
• Exact Mass: 742.25
• IUPAC Name: 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(CCC(C)(C)C(=O)O)c3cncnc3)cc12
• InChI: InChI=1S/C39H37ClF2N6O5/c1-23(49)30-20-46(33-12-11-25(16-29(30)33)47(26-17-43-22-44-18-26)14-13-39(2,3)38(52)53)21-35(50)48-19-24(41)15-34(48)37(51)45-32-10-6-8-28(36(32)42)27-7-4-5-9-31(27)40/h4-12,16-18,20,22,24,34H,13-15,19,21H2,1-3H3,(H,45,51)(H,52,53)/t24-,34+/m1/s1
• InChIKey: QIBYIUAEOCHXNE-ZWVRTZEQSA-N
• XLogP: 7.31
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.21
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid (CID 118322572) is 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(CCC(C)(C)C(=O)O)c3cncnc3)cc12.

What is the InChIKey of 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid?

The InChIKey is QIBYIUAEOCHXNE-ZWVRTZEQSA-N. The full InChI is InChI=1S/C39H37ClF2N6O5/c1-23(49)30-20-46(33-12-11-25(16-29(30)33)47(26-17-43-22-44-18-26)14-13-39(2,3)38(52)53)21-35(50)48-19-24(41)15-34(48)37(51)45-32-10-6-8-28(36(32)42)27-7-4-5-9-31(27)40/h4-12,16-18,20,22,24,34H,13-15,19,21H2,1-3H3,(H,45,51)(H,52,53)/t24-,34+/m1/s1.

What are the key properties of 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid?

4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid has a molecular weight of 743.21 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 118322572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).