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

C32H27F2N7O3S — CID 170106192

IUPAC1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2C[C@H]1C
InChIInChI=1S/C32H27F2N7O3S/c1-4-26(43)40-16-21-12-24(38-41(21)15-17(40)2)30-28(27-23(34)10-20(33)11-25(27)44-7-6-42)31-22(5-8-45-31)29(37-30)18-9-19-14-36-39(3)32(19)35-13-18/h4-5,8-14,17,42H,1,6-7,15-16H2,2-3H3/t17-/m1/s1
InChIKeyHFWJBXOKMOUADY-QGZVFWFLSA-N
MW627.68 g/mol
LogP5.34
Rot. Bonds7

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

1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170106192) has the molecular formula C32H27F2N7O3S and a molecular weight of 627.68 g/mol. Its IUPAC name is 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID170106192
Molecular FormulaC32H27F2N7O3S
Molecular Weight627.68 g/mol
Exact Mass627.19
IUPAC Name1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2C[C@H]1C
InChIInChI=1S/C32H27F2N7O3S/c1-4-26(43)40-16-21-12-24(38-41(21)15-17(40)2)30-28(27-23(34)10-20(33)11-25(27)44-7-6-42)31-22(5-8-45-31)29(37-30)18-9-19-14-36-39(3)32(19)35-13-18/h4-5,8-14,17,42H,1,6-7,15-16H2,2-3H3/t17-/m1/s1
InChIKeyHFWJBXOKMOUADY-QGZVFWFLSA-N
XLogP5.34
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170106192) is 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2C[C@H]1C.
What is the InChIKey of 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is HFWJBXOKMOUADY-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H27F2N7O3S/c1-4-26(43)40-16-21-12-24(38-41(21)15-17(40)2)30-28(27-23(34)10-20(33)11-25(27)44-7-6-42)31-22(5-8-45-31)29(37-30)18-9-19-14-36-39(3)32(19)35-13-18/h4-5,8-14,17,42H,1,6-7,15-16H2,2-3H3/t17-/m1/s1.
What are the key properties of 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 627.68 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170106192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).