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

C29H33F2N7O4S — CID 135240546

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

(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide (PubChem CID 135240546) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide
• PubChem CID: 135240546
• Molecular Formula: C29H33F2N7O4S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.23
• IUPAC Name: (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide
• SMILES: COC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCCN(C)CC1
• InChI: InChI=1S/C29H33F2N7O4S/c1-37-11-6-12-38(14-13-37)23(17-42-2)28(39)34-22-9-4-7-18-19(15-32-27(18)22)26-20(30)16-33-29(36-26)35-21-8-5-10-24(25(21)31)43(3,40)41/h4-5,7-10,15-16,23,32H,6,11-14,17H2,1-3H3,(H,34,39)(H,33,35,36)/t23-/m0/s1
• InChIKey: VNPHSNSQFXKHNW-QHCPKHFHSA-N
• XLogP: 3.64
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide?

The IUPAC name of (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide (CID 135240546) is (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide.

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

The canonical SMILES for (2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide is COC[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]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide?

The InChIKey is VNPHSNSQFXKHNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-37-11-6-12-38(14-13-37)23(17-42-2)28(39)34-22-9-4-7-18-19(15-32-27(18)22)26-20(30)16-33-29(36-26)35-21-8-5-10-24(25(21)31)43(3,40)41/h4-5,7-10,15-16,23,32H,6,11-14,17H2,1-3H3,(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]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide?

(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide has a molecular weight of 613.69 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 135240546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).