N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

C36H36F2N6O4S — CID 169135829

About N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 169135829) has the molecular formula C36H36F2N6O4S and a molecular weight of 686.79 g/mol. Its IUPAC name is N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 169135829
• Molecular Formula: C36H36F2N6O4S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.25
• IUPAC Name: N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
• InChI: InChI=1S/C36H36F2N6O4S/c1-5-30(45)39-21(2)27-20-28(42-41-27)34-32(31-26(38)18-24(37)19-29(31)48-16-15-47-4)35-25(10-17-49-35)33(40-34)22-6-8-23(9-7-22)36(46)44-13-11-43(3)12-14-44/h5-10,17-21H,1,11-16H2,2-4H3,(H,39,45)(H,41,42)/t21-/m1/s1
• InChIKey: SQMFEKSLHFLQNZ-OAQYLSRUSA-N
• XLogP: 6.07
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 169135829) is N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.

What is the InChIKey of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The InChIKey is SQMFEKSLHFLQNZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C36H36F2N6O4S/c1-5-30(45)39-21(2)27-20-28(42-41-27)34-32(31-26(38)18-24(37)19-29(31)48-16-15-47-4)35-25(10-17-49-35)33(40-34)22-6-8-23(9-7-22)36(46)44-13-11-43(3)12-14-44/h5-10,17-21H,1,11-16H2,2-4H3,(H,39,45)(H,41,42)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 686.79 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 169135829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).