N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide

C28H28Cl2F3N7O4S — CID 134451616

About N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 134451616) has the molecular formula C28H28Cl2F3N7O4S and a molecular weight of 686.54 g/mol. Its IUPAC name is N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 134451616
• Molecular Formula: C28H28Cl2F3N7O4S
• Molecular Weight: 686.54 g/mol
• Exact Mass: 685.13
• IUPAC Name: N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)S(=O)(=O)c1cc(COc2cc(-c3cnn(C)c3)c(CCNC(=O)C(F)(F)F)cc2N)ccc1Nc1nc(Cl)ncc1Cl
• InChI: InChI=1S/C28H28Cl2F3N7O4S/c1-15(2)45(42,43)24-8-16(4-5-22(24)38-25-20(29)12-36-27(30)39-25)14-44-23-10-19(18-11-37-40(3)13-18)17(9-21(23)34)6-7-35-26(41)28(31,32)33/h4-5,8-13,15H,6-7,14,34H2,1-3H3,(H,35,41)(H,36,38,39)
• InChIKey: YNIZGCVBKPLQHN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 154.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide (CID 134451616) is N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide is CC(C)S(=O)(=O)c1cc(COc2cc(-c3cnn(C)c3)c(CCNC(=O)C(F)(F)F)cc2N)ccc1Nc1nc(Cl)ncc1Cl.

What is the InChIKey of N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is YNIZGCVBKPLQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N7O4S/c1-15(2)45(42,43)24-8-16(4-5-22(24)38-25-20(29)12-36-27(30)39-25)14-44-23-10-19(18-11-37-40(3)13-18)17(9-21(23)34)6-7-35-26(41)28(31,32)33/h4-5,8-13,15H,6-7,14,34H2,1-3H3,(H,35,41)(H,36,38,39).

What are the key properties of N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide?

N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 686.54 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-4-[[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-propan-2-ylsulfonylphenyl]methoxy]-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134451616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).