1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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

C31H28F2N6O3S — CID 169133976

IUPAC1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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(-c4cnc(C)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)cc2C1C
InChIInChI=1S/C31H28F2N6O3S/c1-5-26(41)38-7-8-39-24(17(38)3)12-23(37-39)30-28(27-22(33)10-20(32)11-25(27)42-15-16(2)40)31-21(6-9-43-31)29(36-30)19-13-34-18(4)35-14-19/h5-6,9-14,16-17,40H,1,7-8,15H2,2-4H3
InChIKeyWWJZVNNCMFZQEA-UHFFFAOYSA-N
MW602.67 g/mol
LogP5.72
Rot. Bonds7

About 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 169133976) has the molecular formula C31H28F2N6O3S and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 CID169133976
Molecular FormulaC31H28F2N6O3S
Molecular Weight602.67 g/mol
Exact Mass602.19
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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(-c4cnc(C)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)cc2C1C
InChIInChI=1S/C31H28F2N6O3S/c1-5-26(41)38-7-8-39-24(17(38)3)12-23(37-39)30-28(27-22(33)10-20(32)11-25(27)42-15-16(2)40)31-21(6-9-43-31)29(36-30)19-13-34-18(4)35-14-19/h5-6,9-14,16-17,40H,1,7-8,15H2,2-4H3
InChIKeyWWJZVNNCMFZQEA-UHFFFAOYSA-N
XLogP5.72
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 169133976) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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(-c4cnc(C)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)cc2C1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 WWJZVNNCMFZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O3S/c1-5-26(41)38-7-8-39-24(17(38)3)12-23(37-39)30-28(27-22(33)10-20(32)11-25(27)42-15-16(2)40)31-21(6-9-43-31)29(36-30)19-13-34-18(4)35-14-19/h5-6,9-14,16-17,40H,1,7-8,15H2,2-4H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 602.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-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 169133976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).