1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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

C35H36F2N6O4S — CID 169134241

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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(-c4ccc(OCCN(C)C)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C35H36F2N6O4S/c1-6-30(44)42-10-11-43-27(21(42)2)19-26(40-43)34-32(31-25(37)17-23(36)18-28(31)46-15-14-45-5)35-24(9-16-48-35)33(39-34)22-7-8-29(38-20-22)47-13-12-41(3)4/h6-9,16-21H,1,10-15H2,2-5H3/t21-/m1/s1
InChIKeyYEPVKZGZJWSQRR-OAQYLSRUSA-N
MW674.77 g/mol
LogP6.22
Rot. Bonds12

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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 169134241) has the molecular formula C35H36F2N6O4S and a molecular weight of 674.77 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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 CID169134241
Molecular FormulaC35H36F2N6O4S
Molecular Weight674.77 g/mol
Exact Mass674.25
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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(-c4ccc(OCCN(C)C)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C35H36F2N6O4S/c1-6-30(44)42-10-11-43-27(21(42)2)19-26(40-43)34-32(31-25(37)17-23(36)18-28(31)46-15-14-45-5)35-24(9-16-48-35)33(39-34)22-7-8-29(38-20-22)47-13-12-41(3)4/h6-9,16-21H,1,10-15H2,2-5H3/t21-/m1/s1
InChIKeyYEPVKZGZJWSQRR-OAQYLSRUSA-N
XLogP6.22
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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 169134241) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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(-c4ccc(OCCN(C)C)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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 YEPVKZGZJWSQRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H36F2N6O4S/c1-6-30(44)42-10-11-43-27(21(42)2)19-26(40-43)34-32(31-25(37)17-23(36)18-28(31)46-15-14-45-5)35-24(9-16-48-35)33(39-34)22-7-8-29(38-20-22)47-13-12-41(3)4/h6-9,16-21H,1,10-15H2,2-5H3/t21-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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 674.77 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]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 169134241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).