1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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

C35H33F2N5O4S — CID 169134506

IUPAC1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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(-c4ccc(C5(N)COC5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2[C@@H](C)C1
InChIInChI=1S/C35H33F2N5O4S/c1-4-29(43)41-16-20(2)42-24(17-41)15-27(40-42)33-31(30-26(37)13-23(36)14-28(30)46-11-10-44-3)34-25(9-12-47-34)32(39-33)21-5-7-22(8-6-21)35(38)18-45-19-35/h4-9,12-15,20H,1,10-11,16-19,38H2,2-3H3/t20-/m0/s1
InChIKeyJMQSTWQAABFICO-FQEVSTJZSA-N
MW657.74 g/mol
LogP6.07
Rot. Bonds9

About 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169134506) has the molecular formula C35H33F2N5O4S and a molecular weight of 657.74 g/mol. Its IUPAC name is 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 CID169134506
Molecular FormulaC35H33F2N5O4S
Molecular Weight657.74 g/mol
Exact Mass657.22
IUPAC Name1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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(-c4ccc(C5(N)COC5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2[C@@H](C)C1
InChIInChI=1S/C35H33F2N5O4S/c1-4-29(43)41-16-20(2)42-24(17-41)15-27(40-42)33-31(30-26(37)13-23(36)14-28(30)46-11-10-44-3)34-25(9-12-47-34)32(39-33)21-5-7-22(8-6-21)35(38)18-45-19-35/h4-9,12-15,20H,1,10-11,16-19,38H2,2-3H3/t20-/m0/s1
InChIKeyJMQSTWQAABFICO-FQEVSTJZSA-N
XLogP6.07
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 56.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169134506) is 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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(-c4ccc(C5(N)COC5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2[C@@H](C)C1.
What is the InChIKey of 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 JMQSTWQAABFICO-FQEVSTJZSA-N. The full InChI is InChI=1S/C35H33F2N5O4S/c1-4-29(43)41-16-20(2)42-24(17-41)15-27(40-42)33-31(30-26(37)13-23(36)14-28(30)46-11-10-44-3)34-25(9-12-47-34)32(39-33)21-5-7-22(8-6-21)35(38)18-45-19-35/h4-9,12-15,20H,1,10-11,16-19,38H2,2-3H3/t20-/m0/s1.
What are the key properties of 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 657.74 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2-[4-[4-(3-aminooxetan-3-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169134506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).