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

C34H30F2N6O3S — CID 169136567

About 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-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-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169136567) has the molecular formula C34H30F2N6O3S and a molecular weight of 640.72 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-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-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169136567
• Molecular Formula: C34H30F2N6O3S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.21
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)nn2CC1C
• InChI: InChI=1S/C34H30F2N6O3S/c1-5-29(44)41-16-23-13-27(39-42(23)14-18(41)2)33-31(30-25(36)11-22(35)12-28(30)45-17-19(3)43)34-24(8-9-46-34)32(37-33)20-6-7-21-15-40(4)38-26(21)10-20/h5-13,15,18-19,43H,1,14,16-17H2,2-4H3
• InChIKey: OHYMOVKXZLNTFX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.34
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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-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-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169136567) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-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-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-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-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)nn2CC1C.

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

The InChIKey is OHYMOVKXZLNTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N6O3S/c1-5-29(44)41-16-23-13-27(39-42(23)14-18(41)2)33-31(30-25(36)11-22(35)12-28(30)45-17-19(3)43)34-24(8-9-46-34)32(37-33)20-6-7-21-15-40(4)38-26(21)10-20/h5-13,15,18-19,43H,1,14,16-17H2,2-4H3.

What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-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-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 640.72 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).