[2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone

C48H50FN11OS2 — CID 143017489

About [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone

[2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone (PubChem CID 143017489) has the molecular formula C48H50FN11OS2 and a molecular weight of 880.14 g/mol. Its IUPAC name is [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
• PubChem CID: 143017489
• Molecular Formula: C48H50FN11OS2
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.36
• IUPAC Name: [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
• SMILES: Cc1c(F)ccc2c(-c3nc(CCCC4CC(Cc5cccc6c(-c7nc(C(=O)N8CCNCC8)c(-c8cccnc8)s7)[nH]nc56)C[C@H](N(C)C)C4)c(-c4cccnc4)s3)[nH]nc12
• InChI: InChI=1S/C48H50FN11OS2/c1-28-37(49)15-14-36-39(28)55-57-42(36)46-53-38(44(62-46)32-10-6-16-51-26-32)13-4-8-29-22-30(25-34(24-29)59(2)3)23-31-9-5-12-35-40(31)56-58-41(35)47-54-43(48(61)60-20-18-50-19-21-60)45(63-47)33-11-7-17-52-27-33/h5-7,9-12,14-17,26-27,29-30,34,50H,4,8,13,18-25H2,1-3H3,(H,55,57)(H,56,58)/t29?,30?,34-/m1/s1
• InChIKey: DHPVZSCITHDLHW-SLVKHJOUSA-N
• XLogP: 9.22
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?

The IUPAC name of [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone (CID 143017489) is [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone is Cc1c(F)ccc2c(-c3nc(CCCC4CC(Cc5cccc6c(-c7nc(C(=O)N8CCNCC8)c(-c8cccnc8)s7)[nH]nc56)C[C@H](N(C)C)C4)c(-c4cccnc4)s3)[nH]nc12.

What is the InChIKey of [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?

The InChIKey is DHPVZSCITHDLHW-SLVKHJOUSA-N. The full InChI is InChI=1S/C48H50FN11OS2/c1-28-37(49)15-14-36-39(28)55-57-42(36)46-53-38(44(62-46)32-10-6-16-51-26-32)13-4-8-29-22-30(25-34(24-29)59(2)3)23-31-9-5-12-35-40(31)56-58-41(35)47-54-43(48(61)60-20-18-50-19-21-60)45(63-47)33-11-7-17-52-27-33/h5-7,9-12,14-17,26-27,29-30,34,50H,4,8,13,18-25H2,1-3H3,(H,55,57)(H,56,58)/t29?,30?,34-/m1/s1.

What are the key properties of [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?

[2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone has a molecular weight of 880.14 g/mol, XLogP of 9.22, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[[(3R)-3-(dimethylamino)-5-[3-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]propyl]cyclohexyl]methyl]-2H-indazol-3-yl]-5-pyridin-3-yl-1,3-thiazol-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 143017489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).