1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one

C35H32F2N6O3S — CID 169133949

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)cc2[C@H]1C
InChIInChI=1S/C35H32F2N6O3S/c1-6-29(44)42-10-11-43-27(19(42)2)16-25(40-43)33-31(30-24(37)14-22(36)15-28(30)46-18-35(3,4)45)34-23(9-12-47-34)32(39-33)20-7-8-26-21(13-20)17-38-41(26)5/h6-9,12-17,19,45H,1,10-11,18H2,2-5H3/t19-/m1/s1
InChIKeyZSDTVJGLFKHSFK-LJQANCHMSA-N
MW654.74 g/mol
LogP6.90
Rot. Bonds7

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one

1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one (PubChem CID 169133949) has the molecular formula C35H32F2N6O3S and a molecular weight of 654.74 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one
PubChem CID169133949
Molecular FormulaC35H32F2N6O3S
Molecular Weight654.74 g/mol
Exact Mass654.22
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)cc2[C@H]1C
InChIInChI=1S/C35H32F2N6O3S/c1-6-29(44)42-10-11-43-27(19(42)2)16-25(40-43)33-31(30-24(37)14-22(36)15-28(30)46-18-35(3,4)45)34-23(9-12-47-34)32(39-33)20-7-8-26-21(13-20)17-38-41(26)5/h6-9,12-17,19,45H,1,10-11,18H2,2-5H3/t19-/m1/s1
InChIKeyZSDTVJGLFKHSFK-LJQANCHMSA-N
XLogP6.90
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one (CID 169133949) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one?
The InChIKey is ZSDTVJGLFKHSFK-LJQANCHMSA-N. The full InChI is InChI=1S/C35H32F2N6O3S/c1-6-29(44)42-10-11-43-27(19(42)2)16-25(40-43)33-31(30-24(37)14-22(36)15-28(30)46-18-35(3,4)45)34-23(9-12-47-34)32(39-33)20-7-8-26-21(13-20)17-38-41(26)5/h6-9,12-17,19,45H,1,10-11,18H2,2-5H3/t19-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one?
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)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]prop-2-en-1-one has a molecular weight of 654.74 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 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-hydroxy-2-methylpropoxy)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]prop-2-en-1-one is sourced from PubChem (CID 169133949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).