(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide

C29H33F2N7O3S — CID 135240393

About (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide

(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide (PubChem CID 135240393) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide
• PubChem CID: 135240393
• Molecular Formula: C29H33F2N7O3S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide
• SMILES: CC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCCN(C)CC1
• InChI: InChI=1S/C29H33F2N7O3S/c1-4-23(38-13-7-12-37(2)14-15-38)28(39)34-22-10-5-8-18-19(16-32-27(18)22)26-20(30)17-33-29(36-26)35-21-9-6-11-24(25(21)31)42(3,40)41/h5-6,8-11,16-17,23,32H,4,7,12-15H2,1-3H3,(H,34,39)(H,33,35,36)/t23-/m0/s1
• InChIKey: PUUJLIQLJNLBPS-QHCPKHFHSA-N
• XLogP: 4.40
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide?

The IUPAC name of (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide (CID 135240393) is (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide.

What is the SMILES notation for (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide?

The canonical SMILES for (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide is CC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCCN(C)CC1.

What is the InChIKey of (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide?

The InChIKey is PUUJLIQLJNLBPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-4-23(38-13-7-12-37(2)14-15-38)28(39)34-22-10-5-8-18-19(16-32-27(18)22)26-20(30)17-33-29(36-26)35-21-9-6-11-24(25(21)31)42(3,40)41/h5-6,8-11,16-17,23,32H,4,7,12-15H2,1-3H3,(H,34,39)(H,33,35,36)/t23-/m0/s1.

What are the key properties of (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide?

(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide has a molecular weight of 597.69 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide is sourced from PubChem (CID 135240393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).