1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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

C33H30F2N6O3S — CID 169136181

IUPAC1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cnnc(C5CC5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C33H30F2N6O3S/c1-4-28(42)40-8-9-41-26(18(40)2)16-25(39-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-43-3)33-22(7-12-45-33)31(37-32)20-13-24(19-5-6-19)38-36-17-20/h4,7,12-19H,1,5-6,8-11H2,2-3H3
InChIKeyGXXWDPYNPWSGIA-UHFFFAOYSA-N
MW628.71 g/mol
LogP6.55
Rot. Bonds9

About 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169136181) has the molecular formula C33H30F2N6O3S and a molecular weight of 628.71 g/mol. Its IUPAC name is 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 Name1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 CID169136181
Molecular FormulaC33H30F2N6O3S
Molecular Weight628.71 g/mol
Exact Mass628.21
IUPAC Name1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cnnc(C5CC5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C33H30F2N6O3S/c1-4-28(42)40-8-9-41-26(18(40)2)16-25(39-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-43-3)33-22(7-12-45-33)31(37-32)20-13-24(19-5-6-19)38-36-17-20/h4,7,12-19H,1,5-6,8-11H2,2-3H3
InChIKeyGXXWDPYNPWSGIA-UHFFFAOYSA-N
XLogP6.55
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169136181) is 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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(-c4cnnc(C5CC5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.
What is the InChIKey of 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 GXXWDPYNPWSGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O3S/c1-4-28(42)40-8-9-41-26(18(40)2)16-25(39-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-43-3)33-22(7-12-45-33)31(37-32)20-13-24(19-5-6-19)38-36-17-20/h4,7,12-19H,1,5-6,8-11H2,2-3H3.
What are the key properties of 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 628.71 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169136181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).