1-[2-[4-(1H-benzimidazol-2-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

C33H28F2N6O3S — CID 176703242

IUPAC1-[2-[4-(1H-benzimidazol-2-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(-c4nc5ccccc5[nH]4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C33H28F2N6O3S/c1-4-27(42)40-10-11-41-25(18(40)2)17-24(39-41)31-29(28-21(35)15-19(34)16-26(28)44-13-12-43-3)32-20(9-14-45-32)30(38-31)33-36-22-7-5-6-8-23(22)37-33/h4-9,14-18H,1,10-13H2,2-3H3,(H,36,37)
InChIKeyIMTTXCJNKVGAAD-UHFFFAOYSA-N
MW626.69 g/mol
LogP6.76
Rot. Bonds8

About 1-[2-[4-(1H-benzimidazol-2-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-(1H-benzimidazol-2-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 176703242) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[2-[4-(1H-benzimidazol-2-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-(1H-benzimidazol-2-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 CID176703242
Molecular FormulaC33H28F2N6O3S
Molecular Weight626.69 g/mol
Exact Mass626.19
IUPAC Name1-[2-[4-(1H-benzimidazol-2-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(-c4nc5ccccc5[nH]4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C33H28F2N6O3S/c1-4-27(42)40-10-11-41-25(18(40)2)17-24(39-41)31-29(28-21(35)15-19(34)16-26(28)44-13-12-43-3)32-20(9-14-45-32)30(38-31)33-36-22-7-5-6-8-23(22)37-33/h4-9,14-18H,1,10-13H2,2-3H3,(H,36,37)
InChIKeyIMTTXCJNKVGAAD-UHFFFAOYSA-N
XLogP6.76
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1H-benzimidazol-2-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-(1H-benzimidazol-2-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 176703242) is 1-[2-[4-(1H-benzimidazol-2-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-(1H-benzimidazol-2-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-(1H-benzimidazol-2-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(-c4nc5ccccc5[nH]4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.
What is the InChIKey of 1-[2-[4-(1H-benzimidazol-2-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 IMTTXCJNKVGAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-4-27(42)40-10-11-41-25(18(40)2)17-24(39-41)31-29(28-21(35)15-19(34)16-26(28)44-13-12-43-3)32-20(9-14-45-32)30(38-31)33-36-22-7-5-6-8-23(22)37-33/h4-9,14-18H,1,10-13H2,2-3H3,(H,36,37).
What are the key properties of 1-[2-[4-(1H-benzimidazol-2-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-(1H-benzimidazol-2-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 626.69 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1H-benzimidazol-2-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 176703242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).