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

C30H30F2N6O3S — CID 169135794

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

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane (PubChem CID 169135794) has the molecular formula C30H30F2N6O3S and a molecular weight of 592.67 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane
• PubChem CID: 169135794
• Molecular Formula: C30H30F2N6O3S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.21
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1.CC
• InChI: InChI=1S/C28H24F2N6O3S.C2H6/c1-3-23(38)35-5-6-36-18(15-35)12-21(33-36)27-25(24-20(30)10-17(29)11-22(24)39-8-7-37)28-19(4-9-40-28)26(32-27)16-13-31-34(2)14-16;1-2/h3-4,9-14,37H,1,5-8,15H2,2H3;1-2H3
• InChIKey: BNRMXRVPQGGIKR-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.43
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-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane (CID 169135794) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane.

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

The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCn2nc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1.CC.

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

The InChIKey is BNRMXRVPQGGIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3S.C2H6/c1-3-23(38)35-5-6-36-18(15-35)12-21(33-36)27-25(24-20(30)10-17(29)11-22(24)39-8-7-37)28-19(4-9-40-28)26(32-27)16-13-31-34(2)14-16;1-2/h3-4,9-14,37H,1,5-8,15H2,2H3;1-2H3.

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

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane has a molecular weight of 592.67 g/mol, XLogP of 5.43, 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-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 169135794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).