N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

C31H24F2N6O3S — CID 169134358

About N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 169134358) has the molecular formula C31H24F2N6O3S and a molecular weight of 598.64 g/mol. Its IUPAC name is N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 169134358
• Molecular Formula: C31H24F2N6O3S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.16
• IUPAC Name: N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)c1cc(-c2nc(-c3ccc4cnncc4c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1
• InChI: InChI=1S/C31H24F2N6O3S/c1-3-26(41)36-16(2)23-13-24(39-38-23)30-28(27-22(33)11-20(32)12-25(27)42-8-7-40)31-21(6-9-43-31)29(37-30)17-4-5-18-14-34-35-15-19(18)10-17/h3-6,9-16,40H,1,7-8H2,2H3,(H,36,41)(H,38,39)
• InChIKey: VQJCUAAOAZFADC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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 N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 169134358) is N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1cc(-c2nc(-c3ccc4cnncc4c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1.

What is the InChIKey of N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The InChIKey is VQJCUAAOAZFADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N6O3S/c1-3-26(41)36-16(2)23-13-24(39-38-23)30-28(27-22(33)11-20(32)12-25(27)42-8-7-40)31-21(6-9-43-31)29(37-30)17-4-5-18-14-34-35-15-19(18)10-17/h3-6,9-16,40H,1,7-8H2,2H3,(H,36,41)(H,38,39).

What are the key properties of N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 598.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 169134358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).