1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C37H38F2N6O3S — CID 176703528

IUPAC1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4cnc5c(c4)CN(C)[C@H](C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
InChIInChI=1S/C37H38F2N6O3S/c1-7-32(46)45-21(3)18-44-30(22(45)4)16-29(42-44)36-34(33-27(39)14-25(38)15-31(33)48-10-9-47-6)37-26(8-11-49-37)35(41-36)23-13-24-19-43(5)20(2)12-28(24)40-17-23/h7-8,11,13-17,20-22H,1,9-10,12,18-19H2,2-6H3/t20-,21-,22+/m1/s1
InChIKeyJFCLGJLVSJJWJJ-VSKRKVRLSA-N
MW684.81 g/mol
LogP7.05
Rot. Bonds8

About 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176703528) has the molecular formula C37H38F2N6O3S and a molecular weight of 684.81 g/mol. Its IUPAC name is 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID176703528
Molecular FormulaC37H38F2N6O3S
Molecular Weight684.81 g/mol
Exact Mass684.27
IUPAC Name1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4cnc5c(c4)CN(C)[C@H](C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
InChIInChI=1S/C37H38F2N6O3S/c1-7-32(46)45-21(3)18-44-30(22(45)4)16-29(42-44)36-34(33-27(39)14-25(38)15-31(33)48-10-9-47-6)37-26(8-11-49-37)35(41-36)23-13-24-19-43(5)20(2)12-28(24)40-17-23/h7-8,11,13-17,20-22H,1,9-10,12,18-19H2,2-6H3/t20-,21-,22+/m1/s1
InChIKeyJFCLGJLVSJJWJJ-VSKRKVRLSA-N
XLogP7.05
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 57.05
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 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176703528) is 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4cnc5c(c4)CN(C)[C@H](C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C.
What is the InChIKey of 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is JFCLGJLVSJJWJJ-VSKRKVRLSA-N. The full InChI is InChI=1S/C37H38F2N6O3S/c1-7-32(46)45-21(3)18-44-30(22(45)4)16-29(42-44)36-34(33-27(39)14-25(38)15-31(33)48-10-9-47-6)37-26(8-11-49-37)35(41-36)23-13-24-19-43(5)20(2)12-28(24)40-17-23/h7-8,11,13-17,20-22H,1,9-10,12,18-19H2,2-6H3/t20-,21-,22+/m1/s1.
What are the key properties of 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 684.81 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176703528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).