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

C32H28F2N6O3S — CID 176701554

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

N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 176701554) has the molecular formula C32H28F2N6O3S and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 176701554
• Molecular Formula: C32H28F2N6O3S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)c1cc(-c2nc(-c3cnc4ccn(C)c4c3)c3sccc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
• InChI: InChI=1S/C32H28F2N6O3S/c1-5-27(41)36-17(2)23-15-24(39-38-23)31-28(29-21(34)13-19(33)14-26(29)43-10-9-42-4)20-7-11-44-32(20)30(37-31)18-12-25-22(35-16-18)6-8-40(25)3/h5-8,11-17H,1,9-10H2,2-4H3,(H,36,41)(H,38,39)
• InChIKey: OXSRXYSOAKIIBI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 176701554) is N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

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

The canonical SMILES for N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1cc(-c2nc(-c3cnc4ccn(C)c4c3)c3sccc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.

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

The InChIKey is OXSRXYSOAKIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O3S/c1-5-27(41)36-17(2)23-15-24(39-38-23)31-28(29-21(34)13-19(33)14-26(29)43-10-9-42-4)20-7-11-44-32(20)30(37-31)18-12-25-22(35-16-18)6-8-40(25)3/h5-8,11-17H,1,9-10H2,2-4H3,(H,36,41)(H,38,39).

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

N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 614.68 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 176701554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).