5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid

C30H32F2N6O6S — CID 90826159

About 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid

5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid (PubChem CID 90826159) has the molecular formula C30H32F2N6O6S and a molecular weight of 642.69 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid
• PubChem CID: 90826159
• Molecular Formula: C30H32F2N6O6S
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.21
• IUPAC Name: 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid
• SMILES: COC[C@@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1nn(C(=O)O)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C30H32F2N6O6S/c1-18(17-44-3)33-26-15-21(37-10-8-36(2)9-11-37)4-6-24(26)29(39)34-28-25-16-22(5-7-27(25)38(35-28)30(40)41)45(42,43)23-13-19(31)12-20(32)14-23/h4-7,12-16,18,33H,8-11,17H2,1-3H3,(H,40,41)(H,34,35,39)/t18-/m1/s1
• InChIKey: VBFVNLHLWOUEEY-GOSISDBHSA-N
• XLogP: 4.12
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid?

The IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid (CID 90826159) is 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid.

What is the SMILES notation for 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid?

The canonical SMILES for 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid is COC[C@@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1nn(C(=O)O)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

What is the InChIKey of 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid?

The InChIKey is VBFVNLHLWOUEEY-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32F2N6O6S/c1-18(17-44-3)33-26-15-21(37-10-8-36(2)9-11-37)4-6-24(26)29(39)34-28-25-16-22(5-7-27(25)38(35-28)30(40)41)45(42,43)23-13-19(31)12-20(32)14-23/h4-7,12-16,18,33H,8-11,17H2,1-3H3,(H,40,41)(H,34,35,39)/t18-/m1/s1.

What are the key properties of 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid?

5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid has a molecular weight of 642.69 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 90826159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).