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

C31H28F2N6O3S — CID 169133933

IUPAC1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2[C@@H](C)C1
InChIInChI=1S/C31H28F2N6O3S/c1-5-26(40)38-15-18(3)39-21(16-38)13-24(37-39)30-28(27-23(33)11-20(32)12-25(27)42-8-7-41-4)31-22(6-9-43-31)29(35-30)19-10-17(2)36-34-14-19/h5-6,9-14,18H,1,7-8,15-16H2,2-4H3/t18-/m0/s1
InChIKeyPXZJJHSLDYIBDJ-SFHVURJKSA-N
MW602.67 g/mol
LogP5.98
Rot. Bonds8

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

1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169133933) has the molecular formula C31H28F2N6O3S and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169133933
Molecular FormulaC31H28F2N6O3S
Molecular Weight602.67 g/mol
Exact Mass602.19
IUPAC Name1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2[C@@H](C)C1
InChIInChI=1S/C31H28F2N6O3S/c1-5-26(40)38-15-18(3)39-21(16-38)13-24(37-39)30-28(27-23(33)11-20(32)12-25(27)42-8-7-41-4)31-22(6-9-43-31)29(35-30)19-10-17(2)36-34-14-19/h5-6,9-14,18H,1,7-8,15-16H2,2-4H3/t18-/m0/s1
InChIKeyPXZJJHSLDYIBDJ-SFHVURJKSA-N
XLogP5.98
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169133933) is 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2[C@@H](C)C1.
What is the InChIKey of 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is PXZJJHSLDYIBDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H28F2N6O3S/c1-5-26(40)38-15-18(3)39-21(16-38)13-24(37-39)30-28(27-23(33)11-20(32)12-25(27)42-8-7-41-4)31-22(6-9-43-31)29(35-30)19-10-17(2)36-34-14-19/h5-6,9-14,18H,1,7-8,15-16H2,2-4H3/t18-/m0/s1.
What are the key properties of 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-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 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169133933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).