1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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

C37H37F2N5O3S — CID 169133953

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)CCC5N(C)C)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C37H37F2N5O3S/c1-6-32(45)43-20-25-18-29(41-44(25)19-21(43)2)36-34(33-28(39)16-24(38)17-31(33)47-13-12-46-5)37-27(11-14-48-37)35(40-36)23-7-9-26-22(15-23)8-10-30(26)42(3)4/h6-7,9,11,14-18,21,30H,1,8,10,12-13,19-20H2,2-5H3
InChIKeyNQHRZVDJAPTJNJ-UHFFFAOYSA-N
MW669.80 g/mol
LogP7.26
Rot. Bonds9

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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 (PubChem CID 169133953) has the molecular formula C37H37F2N5O3S and a molecular weight of 669.80 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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
PubChem CID169133953
Molecular FormulaC37H37F2N5O3S
Molecular Weight669.80 g/mol
Exact Mass669.26
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)CCC5N(C)C)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C37H37F2N5O3S/c1-6-32(45)43-20-25-18-29(41-44(25)19-21(43)2)36-34(33-28(39)16-24(38)17-31(33)47-13-12-46-5)37-27(11-14-48-37)35(40-36)23-7-9-26-22(15-23)8-10-30(26)42(3)4/h6-7,9,11,14-18,21,30H,1,8,10,12-13,19-20H2,2-5H3
InChIKeyNQHRZVDJAPTJNJ-UHFFFAOYSA-N
XLogP7.26
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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 169133953) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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 is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)CCC5N(C)C)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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?
The InChIKey is NQHRZVDJAPTJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O3S/c1-6-32(45)43-20-25-18-29(41-44(25)19-21(43)2)36-34(33-28(39)16-24(38)17-31(33)47-13-12-46-5)37-27(11-14-48-37)35(40-36)23-7-9-26-22(15-23)8-10-30(26)42(3)4/h6-7,9,11,14-18,21,30H,1,8,10,12-13,19-20H2,2-5H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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?
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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 has a molecular weight of 669.80 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(dimethylamino)-2,3-dihydro-1H-inden-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 is sourced from PubChem (CID 169133953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).