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

C32H29F2N5O4S — CID 169136481

IUPAC6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cccc(=O)n4C)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C32H29F2N5O4S/c1-5-26(40)38-10-11-39-24(18(38)2)17-22(36-39)31-29(28-21(34)15-19(33)16-25(28)43-13-12-42-4)32-20(9-14-44-32)30(35-31)23-7-6-8-27(41)37(23)3/h5-9,14-18H,1,10-13H2,2-4H3/t18-/m1/s1
InChIKeyVVVIBENXTVTOTN-GOSISDBHSA-N
MW617.68 g/mol
LogP5.59
Rot. Bonds8

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

6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (PubChem CID 169136481) has the molecular formula C32H29F2N5O4S and a molecular weight of 617.68 g/mol. Its IUPAC name is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
PubChem CID169136481
Molecular FormulaC32H29F2N5O4S
Molecular Weight617.68 g/mol
Exact Mass617.19
IUPAC Name6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cccc(=O)n4C)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C32H29F2N5O4S/c1-5-26(40)38-10-11-39-24(18(38)2)17-22(36-39)31-29(28-21(34)15-19(33)16-25(28)43-13-12-42-4)32-20(9-14-44-32)30(35-31)23-7-6-8-27(41)37(23)3/h5-9,14-18H,1,10-13H2,2-4H3/t18-/m1/s1
InChIKeyVVVIBENXTVTOTN-GOSISDBHSA-N
XLogP5.59
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.59
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 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (CID 169136481) is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cccc(=O)n4C)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The InChIKey is VVVIBENXTVTOTN-GOSISDBHSA-N. The full InChI is InChI=1S/C32H29F2N5O4S/c1-5-26(40)38-10-11-39-24(18(38)2)17-22(36-39)31-29(28-21(34)15-19(33)16-25(28)43-13-12-42-4)32-20(9-14-44-32)30(35-31)23-7-6-8-27(41)37(23)3/h5-9,14-18H,1,10-13H2,2-4H3/t18-/m1/s1.
What are the key properties of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one has a molecular weight of 617.68 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 169136481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).