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

C33H31F2N5O4S — CID 169134174

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

5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 169134174) has the molecular formula C33H31F2N5O4S and a molecular weight of 631.71 g/mol. Its IUPAC name is 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one
• PubChem CID: 169134174
• Molecular Formula: C33H31F2N5O4S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.21
• IUPAC Name: 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(=O)n(C(C)C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C
• InChI: InChI=1S/C33H31F2N5O4S/c1-5-27(42)38-9-10-40-25(19(38)4)16-24(37-40)32-30(29-23(35)14-21(34)15-26(29)44-12-11-41)33-22(8-13-45-33)31(36-32)20-6-7-28(43)39(17-20)18(2)3/h5-8,13-19,41H,1,9-12H2,2-4H3/t19-/m1/s1
• InChIKey: GKQHLPDKSKZQFG-LJQANCHMSA-N
• XLogP: 5.97
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one?

The IUPAC name of 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one (CID 169134174) is 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one.

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

The canonical SMILES for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(=O)n(C(C)C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C.

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

The InChIKey is GKQHLPDKSKZQFG-LJQANCHMSA-N. The full InChI is InChI=1S/C33H31F2N5O4S/c1-5-27(42)38-9-10-40-25(19(38)4)16-24(37-40)32-30(29-23(35)14-21(34)15-26(29)44-12-11-41)33-22(8-13-45-33)31(36-32)20-6-7-28(43)39(17-20)18(2)3/h5-8,13-19,41H,1,9-12H2,2-4H3/t19-/m1/s1.

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

5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 631.71 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 169134174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).