1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C31H30FN7O3S — CID 169134460

IUPAC1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cc(-c3nc(N4CCc5cn[nH]c5C4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C31H30FN7O3S/c1-3-27(40)38-16-22(17-38)39-15-20(14-34-39)29-28(23-5-4-21(32)12-26(23)42-10-9-41-2)30-24(7-11-43-30)31(35-29)37-8-6-19-13-33-36-25(19)18-37/h3-5,7,11-15,22H,1,6,8-10,16-18H2,2H3,(H,33,36)
InChIKeyPYRQZFWABKNIMM-UHFFFAOYSA-N
MW599.69 g/mol
LogP4.85
Rot. Bonds9

About 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 169134460) has the molecular formula C31H30FN7O3S and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID169134460
Molecular FormulaC31H30FN7O3S
Molecular Weight599.69 g/mol
Exact Mass599.21
IUPAC Name1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cc(-c3nc(N4CCc5cn[nH]c5C4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C31H30FN7O3S/c1-3-27(40)38-16-22(17-38)39-15-20(14-34-39)29-28(23-5-4-21(32)12-26(23)42-10-9-41-2)30-24(7-11-43-30)31(35-29)37-8-6-19-13-33-36-25(19)18-37/h3-5,7,11-15,22H,1,6,8-10,16-18H2,2H3,(H,33,36)
InChIKeyPYRQZFWABKNIMM-UHFFFAOYSA-N
XLogP4.85
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
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'}

Analyze 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169135619
1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169134356
1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169135054
1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 170096355
5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one
CID 169134816
ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169135762
[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
CID 169134751
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 176827767
1-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]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 169134056
5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one
CID 169134698
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134925
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134352

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 169134460) is 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2cc(-c3nc(N4CCc5cn[nH]c5C4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1.
What is the InChIKey of 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is PYRQZFWABKNIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3S/c1-3-27(40)38-16-22(17-38)39-15-20(14-34-39)29-28(23-5-4-21(32)12-26(23)42-10-9-41-2)30-24(7-11-43-30)31(35-29)37-8-6-19-13-33-36-25(19)18-37/h3-5,7,11-15,22H,1,6,8-10,16-18H2,2H3,(H,33,36).
What are the key properties of 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 599.69 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169134460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).