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

C34H31F4N5O3S — CID 176702831

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

N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 176702831) has the molecular formula C34H31F4N5O3S and a molecular weight of 665.71 g/mol. Its IUPAC name is N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 176702831
• Molecular Formula: C34H31F4N5O3S
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.21
• IUPAC Name: N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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(CN4CC(F)(F)C4)cc3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
• InChI: InChI=1S/C34H31F4N5O3S/c1-4-28(44)39-19(2)25-15-26(42-41-25)32-30(29-24(36)13-22(35)14-27(29)46-11-10-45-3)33-23(9-12-47-33)31(40-32)21-7-5-20(6-8-21)16-43-17-34(37,38)18-43/h4-9,12-15,19H,1,10-11,16-18H2,2-3H3,(H,39,44)(H,41,42)/t19-/m1/s1
• InChIKey: OMSGYZWPGVBJGM-LJQANCHMSA-N
• XLogP: 7.14
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 176702831) is N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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(CN4CC(F)(F)C4)cc3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.

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

The InChIKey is OMSGYZWPGVBJGM-LJQANCHMSA-N. The full InChI is InChI=1S/C34H31F4N5O3S/c1-4-28(44)39-19(2)25-15-26(42-41-25)32-30(29-24(36)13-22(35)14-27(29)46-11-10-45-3)33-23(9-12-47-33)31(40-32)21-7-5-20(6-8-21)16-43-17-34(37,38)18-43/h4-9,12-15,19H,1,10-11,16-18H2,2-3H3,(H,39,44)(H,41,42)/t19-/m1/s1.

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

N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 665.71 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 176702831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).