2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide

C35H33F2N5O4S — CID 169135947

About 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide

2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide (PubChem CID 169135947) has the molecular formula C35H33F2N5O4S and a molecular weight of 657.74 g/mol. Its IUPAC name is 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide
• PubChem CID: 169135947
• Molecular Formula: C35H33F2N5O4S
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.22
• IUPAC Name: 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(CC(=O)NC)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C35H33F2N5O4S/c1-5-30(44)41-11-12-42-27(20(41)2)19-26(40-42)34-32(31-25(37)17-23(36)18-28(31)46-14-13-45-4)35-24(10-15-47-35)33(39-34)22-8-6-21(7-9-22)16-29(43)38-3/h5-10,15,17-20H,1,11-14,16H2,2-4H3,(H,38,43)
• InChIKey: WAEXHAGBAWIZCS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide?

The IUPAC name of 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide (CID 169135947) is 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide?

The canonical SMILES for 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(CC(=O)NC)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

What is the InChIKey of 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide?

The InChIKey is WAEXHAGBAWIZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O4S/c1-5-30(44)41-11-12-42-27(20(41)2)19-26(40-42)34-32(31-25(37)17-23(36)18-28(31)46-14-13-45-4)35-24(10-15-47-35)33(39-34)22-8-6-21(7-9-22)16-29(43)38-3/h5-10,15,17-20H,1,11-14,16H2,2-4H3,(H,38,43).

What are the key properties of 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide?

2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide has a molecular weight of 657.74 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 169135947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).