[[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate

C39H38ClFN6O5 — CID 145133852

About [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate

[[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate (PubChem CID 145133852) has the molecular formula C39H38ClFN6O5 and a molecular weight of 725.22 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate
• PubChem CID: 145133852
• Molecular Formula: C39H38ClFN6O5
• Molecular Weight: 725.22 g/mol
• Exact Mass: 724.26
• IUPAC Name: [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(COC(=O)C(C)(C)C)c3cncnc3)cc12
• InChI: InChI=1S/C39H38ClFN6O5/c1-24(48)30-20-45(33-15-14-25(17-29(30)33)47(26-18-42-22-43-19-26)23-52-38(51)39(2,3)4)21-35(49)46-16-8-13-34(46)37(50)44-32-12-7-10-28(36(32)41)27-9-5-6-11-31(27)40/h5-7,9-12,14-15,17-20,22,34H,8,13,16,21,23H2,1-4H3,(H,44,50)/t34-/m0/s1
• InChIKey: AOTRNLXGOSDVQQ-UMSFTDKQSA-N
• XLogP: 7.41
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.22
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate?

The IUPAC name of [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate (CID 145133852) is [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(COC(=O)C(C)(C)C)c3cncnc3)cc12.

What is the InChIKey of [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate?

The InChIKey is AOTRNLXGOSDVQQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H38ClFN6O5/c1-24(48)30-20-45(33-15-14-25(17-29(30)33)47(26-18-42-22-43-19-26)23-52-38(51)39(2,3)4)21-35(49)46-16-8-13-34(46)37(50)44-32-12-7-10-28(36(32)41)27-9-5-6-11-31(27)40/h5-7,9-12,14-15,17-20,22,34H,8,13,16,21,23H2,1-4H3,(H,44,50)/t34-/m0/s1.

What are the key properties of [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate?

[[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate has a molecular weight of 725.22 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-acetyl-1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 145133852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).