5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one

C34H29F2N5O4S — CID 170105997

About 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one

5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one (PubChem CID 170105997) has the molecular formula C34H29F2N5O4S and a molecular weight of 641.70 g/mol. Its IUPAC name is 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one
• PubChem CID: 170105997
• Molecular Formula: C34H29F2N5O4S
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.19
• IUPAC Name: 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)C5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C
• InChI: InChI=1S/C34H29F2N5O4S/c1-4-28(43)40-8-9-41-26(18(40)2)16-25(38-41)32-30(29-24(36)14-21(35)15-27(29)45-11-10-42)33-23(7-12-46-33)31(37-32)19-5-6-22-20(13-19)17-39(3)34(22)44/h4-7,12-16,18,42H,1,8-11,17H2,2-3H3
• InChIKey: RDLCIWJOVVSERS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	5.82
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 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one (CID 170105997) is 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)C5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C.

What is the InChIKey of 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one?

The InChIKey is RDLCIWJOVVSERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O4S/c1-4-28(43)40-8-9-41-26(18(40)2)16-25(38-41)32-30(29-24(36)14-21(35)15-27(29)45-11-10-42)33-23(7-12-46-33)31(37-32)19-5-6-22-20(13-19)17-39(3)34(22)44/h4-7,12-16,18,42H,1,8-11,17H2,2-3H3.

What are the key properties of 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one?

5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one has a molecular weight of 641.70 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)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]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 170105997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).