[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate

C38H36ClF2N7O5 — CID 130191128

About [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate

[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate (PubChem CID 130191128) has the molecular formula C38H36ClF2N7O5 and a molecular weight of 744.20 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate
• PubChem CID: 130191128
• Molecular Formula: C38H36ClF2N7O5
• Molecular Weight: 744.20 g/mol
• Exact Mass: 743.24
• IUPAC Name: [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(COC(=O)C(C)(C)C)c3cncnc3)cc12
• InChI: InChI=1S/C38H36ClF2N7O5/c1-22(49)35-28-15-24(47(25-16-42-20-43-17-25)21-53-37(52)38(2,3)4)12-13-31(28)48(45-35)19-33(50)46-18-23(40)14-32(46)36(51)44-30-11-7-9-27(34(30)41)26-8-5-6-10-29(26)39/h5-13,15-17,20,23,32H,14,18-19,21H2,1-4H3,(H,44,51)/t23-,32+/m1/s1
• InChIKey: QAMJQXAFABDNLX-HEIROHQZSA-N
• XLogP: 6.75
• TPSA: 139.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate?

The IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate (CID 130191128) is [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[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,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate?

The InChIKey is QAMJQXAFABDNLX-HEIROHQZSA-N. The full InChI is InChI=1S/C38H36ClF2N7O5/c1-22(49)35-28-15-24(47(25-16-42-20-43-17-25)21-53-37(52)38(2,3)4)12-13-31(28)48(45-35)19-33(50)46-18-23(40)14-32(46)36(51)44-30-11-7-9-27(34(30)41)26-8-5-6-10-29(26)39/h5-13,15-17,20,23,32H,14,18-19,21H2,1-4H3,(H,44,51)/t23-,32+/m1/s1.

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

[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate has a molecular weight of 744.20 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130191128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).