N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C42H57FN8O3S2 — CID 172569988

About N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569988) has the molecular formula C42H57FN8O3S2 and a molecular weight of 805.10 g/mol. Its IUPAC name is N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569988
• Molecular Formula: C42H57FN8O3S2
• Molecular Weight: 805.10 g/mol
• Exact Mass: 804.40
• IUPAC Name: N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCC(C)(C)C3CCN(CC4CCN(c5ccc(C(C)=O)nc5)CC4)CC3)n2)c1F
• InChI: InChI=1S/C42H57FN8O3S2/c1-8-24-56(53,54)49-34-11-9-10-32(36(34)43)37-38(55-39(48-37)41(3,4)5)35-14-19-44-40(47-35)46-27-42(6,7)30-17-20-50(21-18-30)26-29-15-22-51(23-16-29)31-12-13-33(28(2)52)45-25-31/h9-14,19,25,29-30,49H,8,15-18,20-24,26-27H2,1-7H3,(H,44,46,47)
• InChIKey: YNDGKMWYXNFQBB-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.10
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569988) is N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCC(C)(C)C3CCN(CC4CCN(c5ccc(C(C)=O)nc5)CC4)CC3)n2)c1F.

What is the InChIKey of N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is YNDGKMWYXNFQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57FN8O3S2/c1-8-24-56(53,54)49-34-11-9-10-32(36(34)43)37-38(55-39(48-37)41(3,4)5)35-14-19-44-40(47-35)46-27-42(6,7)30-17-20-50(21-18-30)26-29-15-22-51(23-16-29)31-12-13-33(28(2)52)45-25-31/h9-14,19,25,29-30,49H,8,15-18,20-24,26-27H2,1-7H3,(H,44,46,47).

What are the key properties of N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 805.10 g/mol, XLogP of 8.52, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[[2-[1-[[1-(6-acetyl-3-pyridinyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methylpropyl]amino]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).