N-[3-[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]phenyl]prop-2-enamide

C37H36F3N7O2S — CID 130376099

About N-[3-[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]phenyl]prop-2-enamide

N-[3-[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]phenyl]prop-2-enamide (PubChem CID 130376099) has the molecular formula C37H36F3N7O2S and a molecular weight of 699.80 g/mol. Its IUPAC name is N-[3-[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]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[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]phenyl]prop-2-enamide
• PubChem CID: 130376099
• Molecular Formula: C37H36F3N7O2S
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.26
• IUPAC Name: N-[3-[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]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C2(O)CC(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)c1
• InChI: InChI=1S/C37H36F3N7O2S/c1-3-33(48)44-26-6-4-5-24(13-26)36(49)16-28(17-36)47-27(19-41)14-30-22(2)23(7-8-32(30)47)20-46-11-9-25(10-12-46)45-34-31-15-29(18-37(38,39)40)50-35(31)43-21-42-34/h3-8,13-15,21,25,28,49H,1,9-12,16-18,20H2,2H3,(H,44,48)(H,42,43,45)
• InChIKey: PSOJFCJKXKKNRI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 119.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[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]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[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]phenyl]prop-2-enamide (CID 130376099) is N-[3-[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]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[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]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[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]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C2(O)CC(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)c1.

What is the InChIKey of N-[3-[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]phenyl]prop-2-enamide?

The InChIKey is PSOJFCJKXKKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N7O2S/c1-3-33(48)44-26-6-4-5-24(13-26)36(49)16-28(17-36)47-27(19-41)14-30-22(2)23(7-8-32(30)47)20-46-11-9-25(10-12-46)45-34-31-15-29(18-37(38,39)40)50-35(31)43-21-42-34/h3-8,13-15,21,25,28,49H,1,9-12,16-18,20H2,2H3,(H,44,48)(H,42,43,45).

What are the key properties of N-[3-[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]phenyl]prop-2-enamide?

N-[3-[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]phenyl]prop-2-enamide has a molecular weight of 699.80 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[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]phenyl]prop-2-enamide is sourced from PubChem (CID 130376099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).