1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid

C28H30F2N6O4S — CID 153465768

About 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid

1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid (PubChem CID 153465768) has the molecular formula C28H30F2N6O4S and a molecular weight of 584.65 g/mol. Its IUPAC name is 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
• PubChem CID: 153465768
• Molecular Formula: C28H30F2N6O4S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.20
• IUPAC Name: 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)S(=O)(=O)Nc1cc(-n2ccc3cnc(Nc4ccc(N5CCC(C(=O)O)CC5)c(F)c4)nc32)ccc1F
• InChI: InChI=1S/C28H30F2N6O4S/c1-28(2,3)41(39,40)34-23-15-20(5-6-21(23)29)36-13-10-18-16-31-27(33-25(18)36)32-19-4-7-24(22(30)14-19)35-11-8-17(9-12-35)26(37)38/h4-7,10,13-17,34H,8-9,11-12H2,1-3H3,(H,37,38)(H,31,32,33)
• InChIKey: SNMCVJLNFMCNFB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid (CID 153465768) is 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid is CC(C)(C)S(=O)(=O)Nc1cc(-n2ccc3cnc(Nc4ccc(N5CCC(C(=O)O)CC5)c(F)c4)nc32)ccc1F.

What is the InChIKey of 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid?

The InChIKey is SNMCVJLNFMCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4S/c1-28(2,3)41(39,40)34-23-15-20(5-6-21(23)29)36-13-10-18-16-31-27(33-25(18)36)32-19-4-7-24(22(30)14-19)35-11-8-17(9-12-35)26(37)38/h4-7,10,13-17,34H,8-9,11-12H2,1-3H3,(H,37,38)(H,31,32,33).

What are the key properties of 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid?

1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid has a molecular weight of 584.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153465768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).