1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 169134205

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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(-c4ccc5nccn5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C33H28F2N6O3S/c1-4-28(42)40-10-11-41-25(19(40)2)17-24(38-41)32-30(29-23(35)15-21(34)16-26(29)44-13-12-43-3)33-22(7-14-45-33)31(37-32)20-5-6-27-36-8-9-39(27)18-20/h4-9,14-19H,1,10-13H2,2-3H3/t19-/m1/s1
InChIKeyJNTIPOLMMGHQEK-LJQANCHMSA-N
MW626.69 g/mol
LogP6.53
Rot. Bonds8

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 169134205) 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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 CID169134205
Molecular FormulaC33H28F2N6O3S
Molecular Weight626.69 g/mol
Exact Mass626.19
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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(-c4ccc5nccn5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C33H28F2N6O3S/c1-4-28(42)40-10-11-41-25(19(40)2)17-24(38-41)32-30(29-23(35)15-21(34)16-26(29)44-13-12-43-3)33-22(7-14-45-33)31(37-32)20-5-6-27-36-8-9-39(27)18-20/h4-9,14-19H,1,10-13H2,2-3H3/t19-/m1/s1
InChIKeyJNTIPOLMMGHQEK-LJQANCHMSA-N
XLogP6.53
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.53
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'}

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Related Compounds

2-[4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]phenyl]-N-methylacetamide
CID 169135947
1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-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 169136223
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]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 169135613
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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 176703118
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(3-fluoro-1-methylazetidin-3-yl)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 169136054
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
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one
CID 169135161
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]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 176701964
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethyl)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 169136485
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[3-(dimethylamino)azetidine-1-carbonyl]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 169134066
3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 169136020
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)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 169133906

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 169134205) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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(-c4ccc5nccn5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 JNTIPOLMMGHQEK-LJQANCHMSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-4-28(42)40-10-11-41-25(19(40)2)17-24(38-41)32-30(29-23(35)15-21(34)16-26(29)44-13-12-43-3)33-22(7-14-45-33)31(37-32)20-5-6-27-36-8-9-39(27)18-20/h4-9,14-19H,1,10-13H2,2-3H3/t19-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 6.53, 8 rotatable bonds, 0 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-methoxyethoxy)phenyl]-4-imidazo[1,2-a]pyridin-6-ylthieno[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 169134205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).