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

C36H36F2N6O5 — CID 176702875

IUPAC1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(CCO)CC5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C36H36F2N6O5/c1-4-31(46)43-8-9-44-29(21(43)2)18-28(41-44)35-32(33-26(38)16-24(37)17-30(33)48-14-13-47-3)25-6-12-49-36(25)34(40-35)22-15-23-20-42(10-11-45)7-5-27(23)39-19-22/h4,6,12,15-19,21,45H,1,5,7-11,13-14,20H2,2-3H3
InChIKeyYGSCBFSCWQZYQU-UHFFFAOYSA-N
MW670.72 g/mol
LogP5.16
Rot. Bonds10

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

1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702875) has the molecular formula C36H36F2N6O5 and a molecular weight of 670.72 g/mol. Its IUPAC name is 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID176702875
Molecular FormulaC36H36F2N6O5
Molecular Weight670.72 g/mol
Exact Mass670.27
IUPAC Name1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(CCO)CC5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C36H36F2N6O5/c1-4-31(46)43-8-9-44-29(21(43)2)18-28(41-44)35-32(33-26(38)16-24(37)17-30(33)48-14-13-47-3)25-6-12-49-36(25)34(40-35)22-15-23-20-42(10-11-45)7-5-27(23)39-19-22/h4,6,12,15-19,21,45H,1,5,7-11,13-14,20H2,2-3H3
InChIKeyYGSCBFSCWQZYQU-UHFFFAOYSA-N
XLogP5.16
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
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'}

Analyze 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-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-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702875) is 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-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-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-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(-c4cnc5c(c4)CN(CCO)CC5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.
What is the InChIKey of 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is YGSCBFSCWQZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O5/c1-4-31(46)43-8-9-44-29(21(43)2)18-28(41-44)35-32(33-26(38)16-24(37)17-30(33)48-14-13-47-3)25-6-12-49-36(25)34(40-35)22-15-23-20-42(10-11-45)7-5-27(23)39-19-22/h4,6,12,15-19,21,45H,1,5,7-11,13-14,20H2,2-3H3.
What are the key properties of 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 670.72 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[2,3-c]pyridin-5-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).