1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C36H35F2N5O3S — CID 169134676

About 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169134676) has the molecular formula C36H35F2N5O3S and a molecular weight of 655.77 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169134676
• Molecular Formula: C36H35F2N5O3S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C
• InChI: InChI=1S/C36H35F2N5O3S/c1-4-31(45)42-12-13-43-29(21(42)2)20-28(40-43)35-33(32-27(38)18-25(37)19-30(32)46-15-14-44)36-26(9-16-47-36)34(39-35)24-6-5-22-7-10-41(3)11-8-23(22)17-24/h4-6,9,16-21,44H,1,7-8,10-15H2,2-3H3
• InChIKey: ITAPASAMAAQUAD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169134676) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C.

What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is ITAPASAMAAQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N5O3S/c1-4-31(45)42-12-13-43-29(21(42)2)20-28(40-43)35-33(32-27(38)18-25(37)19-30(32)46-15-14-44)36-26(9-16-47-36)34(39-35)24-6-5-22-7-10-41(3)11-8-23(22)17-24/h4-6,9,16-21,44H,1,7-8,10-15H2,2-3H3.

What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 655.77 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).