N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide

C28H29ClF3N7O4S — CID 134449963

About N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 134449963) has the molecular formula C28H29ClF3N7O4S and a molecular weight of 652.10 g/mol. Its IUPAC name is N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 134449963
• Molecular Formula: C28H29ClF3N7O4S
• Molecular Weight: 652.10 g/mol
• Exact Mass: 651.16
• IUPAC Name: N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide
• SMILES: COc1cc(-c2cnn(C)c2)c(CCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C28H29ClF3N7O4S/c1-16(2)44(41,42)24-8-6-5-7-21(24)36-25-20(29)14-34-27(38-25)37-22-11-17(9-10-33-26(40)28(30,31)32)19(12-23(22)43-4)18-13-35-39(3)15-18/h5-8,11-16H,9-10H2,1-4H3,(H,33,40)(H2,34,36,37,38)
• InChIKey: QNBYLYKLSSFSTG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.10
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide (CID 134449963) is N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide is COc1cc(-c2cnn(C)c2)c(CCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

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

The InChIKey is QNBYLYKLSSFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O4S/c1-16(2)44(41,42)24-8-6-5-7-21(24)36-25-20(29)14-34-27(38-25)37-22-11-17(9-10-33-26(40)28(30,31)32)19(12-23(22)43-4)18-13-35-39(3)15-18/h5-8,11-16H,9-10H2,1-4H3,(H,33,40)(H2,34,36,37,38).

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

N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 652.10 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylpyrazol-4-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134449963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).