N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide

C36H35F3N8O2S — CID 130376098

About N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide

N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376098) has the molecular formula C36H35F3N8O2S and a molecular weight of 700.79 g/mol. Its IUPAC name is N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 130376098
• Molecular Formula: C36H35F3N8O2S
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.26
• IUPAC Name: N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C2(O)CC(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)cn1
• InChI: InChI=1S/C36H35F3N8O2S/c1-3-32(48)45-31-7-5-23(18-41-31)35(49)14-26(15-35)47-25(17-40)12-28-21(2)22(4-6-30(28)47)19-46-10-8-24(9-11-46)44-33-29-13-27(16-36(37,38)39)50-34(29)43-20-42-33/h3-7,12-13,18,20,24,26,49H,1,8-11,14-16,19H2,2H3,(H,41,45,48)(H,42,43,44)
• InChIKey: OHDBETWIUXCHTA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide (CID 130376098) is N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C2(O)CC(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)cn1.

What is the InChIKey of N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide?

The InChIKey is OHDBETWIUXCHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8O2S/c1-3-32(48)45-31-7-5-23(18-41-31)35(49)14-26(15-35)47-25(17-40)12-28-21(2)22(4-6-30(28)47)19-46-10-8-24(9-11-46)44-33-29-13-27(16-36(37,38)39)50-34(29)43-20-42-33/h3-7,12-13,18,20,24,26,49H,1,8-11,14-16,19H2,2H3,(H,41,45,48)(H,42,43,44).

What are the key properties of N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide?

N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 700.79 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxycyclobutyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).