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

C37H37F2N7O3S — CID 169136400

IUPAC(E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)/C=C/CN(C)C)[C@@H]3C)nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C37H37F2N7O3S/c1-22-30-20-28(42-46(30)13-12-45(22)32(47)7-6-11-43(2)3)36-34(33-27(39)18-25(38)19-31(33)49-15-14-48-5)37-26(10-16-50-37)35(41-36)23-8-9-29-24(17-23)21-40-44(29)4/h6-10,16-22H,11-15H2,1-5H3/b7-6+/t22-/m1/s1
InChIKeyPYYDRSRJRSVVED-XYXUZSOXSA-N
MW697.81 g/mol
LogP6.70
Rot. Bonds10

About (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 169136400) has the molecular formula C37H37F2N7O3S and a molecular weight of 697.81 g/mol. Its IUPAC name is (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID169136400
Molecular FormulaC37H37F2N7O3S
Molecular Weight697.81 g/mol
Exact Mass697.26
IUPAC Name(E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)/C=C/CN(C)C)[C@@H]3C)nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C37H37F2N7O3S/c1-22-30-20-28(42-46(30)13-12-45(22)32(47)7-6-11-43(2)3)36-34(33-27(39)18-25(38)19-31(33)49-15-14-48-5)37-26(10-16-50-37)35(41-36)23-8-9-29-24(17-23)21-40-44(29)4/h6-10,16-22H,11-15H2,1-5H3/b7-6+/t22-/m1/s1
InChIKeyPYYDRSRJRSVVED-XYXUZSOXSA-N
XLogP6.70
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.81
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 169136400) is (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)/C=C/CN(C)C)[C@@H]3C)nc(-c2ccc3c(cnn3C)c2)c2ccsc12.
What is the InChIKey of (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is PYYDRSRJRSVVED-XYXUZSOXSA-N. The full InChI is InChI=1S/C37H37F2N7O3S/c1-22-30-20-28(42-46(30)13-12-45(22)32(47)7-6-11-43(2)3)36-34(33-27(39)18-25(38)19-31(33)49-15-14-48-5)37-26(10-16-50-37)35(41-36)23-8-9-29-24(17-23)21-40-44(29)4/h6-10,16-22H,11-15H2,1-5H3/b7-6+/t22-/m1/s1.
What are the key properties of (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 697.81 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 169136400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).