1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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

C33H28F2N6O3S — CID 169135128

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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 169135128) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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: 169135128
• Molecular Formula: C33H28F2N6O3S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.19
• IUPAC Name: 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C
• InChI: InChI=1S/C33H28F2N6O3S/c1-4-28(43)40-8-9-41-26(18(40)2)16-25(38-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-42)33-22(7-12-45-33)31(36-32)19-5-6-20-17-39(3)37-24(20)13-19/h4-7,12-18,42H,1,8-11H2,2-3H3/t18-/m1/s1
• InChIKey: JZGXZXSOMVEZOG-GOSISDBHSA-N
• XLogP: 6.12
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	6.12
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 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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 169135128) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C.

What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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 JZGXZXSOMVEZOG-GOSISDBHSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-4-28(43)40-8-9-41-26(18(40)2)16-25(38-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-42)33-22(7-12-45-33)31(36-32)19-5-6-20-17-39(3)37-24(20)13-19/h4-7,12-18,42H,1,8-11H2,2-3H3/t18-/m1/s1.

What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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 626.69 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-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 169135128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).