1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C27H23FN6O2S — CID 169134356

About 1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 169134356) has the molecular formula C27H23FN6O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)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-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 169134356
• Molecular Formula: C27H23FN6O2S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)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(C)c4)c4ccsc4c3-c3ccc(F)cc3OC)cn2)C1
• InChI: InChI=1S/C27H23FN6O2S/c1-4-23(35)33-14-19(15-33)34-13-17(11-30-34)26-24(20-6-5-18(28)9-22(20)36-3)27-21(7-8-37-27)25(31-26)16-10-29-32(2)12-16/h4-13,19H,1,14-15H2,2-3H3
• InChIKey: LQLFKVCOBWECOT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)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-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 169134356) is 1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)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-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)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-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)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(C)c4)c4ccsc4c3-c3ccc(F)cc3OC)cn2)C1.

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

The InChIKey is LQLFKVCOBWECOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2S/c1-4-23(35)33-14-19(15-33)34-13-17(11-30-34)26-24(20-6-5-18(28)9-22(20)36-3)27-21(7-8-37-27)25(31-26)16-10-29-32(2)12-16/h4-13,19H,1,14-15H2,2-3H3.

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

1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 514.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169134356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).