1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C32H29F3N6O3S — CID 169135619

About 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 169135619) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 169135619
• Molecular Formula: C32H29F3N6O3S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.20
• IUPAC Name: 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2cc(-c3nc(-c4cnn(CC5CC5(F)F)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
• InChI: InChI=1S/C32H29F3N6O3S/c1-3-27(42)39-17-23(18-39)41-15-20(13-37-41)30-28(24-5-4-22(33)10-26(24)44-8-7-43-2)31-25(6-9-45-31)29(38-30)19-12-36-40(14-19)16-21-11-32(21,34)35/h3-6,9-10,12-15,21,23H,1,7-8,11,16-18H2,2H3
• InChIKey: JJKUUAOUUUQOAS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 169135619) is 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2cc(-c3nc(-c4cnn(CC5CC5(F)F)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1.

What is the InChIKey of 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is JJKUUAOUUUQOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-3-27(42)39-17-23(18-39)41-15-20(13-37-41)30-28(24-5-4-22(33)10-26(24)44-8-7-43-2)31-25(6-9-45-31)29(38-30)19-12-36-40(14-19)16-21-11-32(21,34)35/h3-6,9-10,12-15,21,23H,1,7-8,11,16-18H2,2H3.

What are the key properties of 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 634.68 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169135619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).