1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C33H34FN7O3S — CID 169135054

About 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 169135054) has the molecular formula C33H34FN7O3S and a molecular weight of 627.75 g/mol. Its IUPAC name is 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 169135054
• Molecular Formula: C33H34FN7O3S
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.24
• IUPAC Name: 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn5c4NCCC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1
• InChI: InChI=1S/C33H34FN7O3S/c1-3-28(42)39-12-7-23(8-13-39)41-20-21(18-36-41)30-29(24-6-5-22(34)17-27(24)44-15-14-43-2)32-25(9-16-45-32)31(38-30)26-19-37-40-11-4-10-35-33(26)40/h3,5-6,9,16-20,23,35H,1,4,7-8,10-15H2,2H3
• InChIKey: WUPJEUGZYJXACH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 169135054) is 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn5c4NCCC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1.

What is the InChIKey of 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WUPJEUGZYJXACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3S/c1-3-28(42)39-12-7-23(8-13-39)41-20-21(18-36-41)30-29(24-6-5-22(34)17-27(24)44-15-14-43-2)32-25(9-16-45-32)31(38-30)26-19-37-40-11-4-10-35-33(26)40/h3,5-6,9,16-20,23,35H,1,4,7-8,10-15H2,2H3.

What are the key properties of 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 627.75 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169135054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).