1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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

C36H36F2N6O4 — CID 176701565

IUPAC1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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(C)C(C)C5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C36H36F2N6O4/c1-6-31(45)43-8-9-44-29(21(43)3)17-28(41-44)35-32(33-26(38)15-24(37)16-30(33)47-12-11-46-5)25-7-10-48-36(25)34(40-35)22-14-23-19-42(4)20(2)13-27(23)39-18-22/h6-7,10,14-18,20-21H,1,8-9,11-13,19H2,2-5H3
InChIKeyYJKRYFRFFPJZIE-UHFFFAOYSA-N
MW654.72 g/mol
LogP6.19
Rot. Bonds8

About 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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-(6,7-dimethyl-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 176701565) has the molecular formula C36H36F2N6O4 and a molecular weight of 654.72 g/mol. Its IUPAC name is 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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-(6,7-dimethyl-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 CID176701565
Molecular FormulaC36H36F2N6O4
Molecular Weight654.72 g/mol
Exact Mass654.28
IUPAC Name1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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(C)C(C)C5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C36H36F2N6O4/c1-6-31(45)43-8-9-44-29(21(43)3)17-28(41-44)35-32(33-26(38)15-24(37)16-30(33)47-12-11-46-5)25-7-10-48-36(25)34(40-35)22-14-23-19-42(4)20(2)13-27(23)39-18-22/h6-7,10,14-18,20-21H,1,8-9,11-13,19H2,2-5H3
InChIKeyYJKRYFRFFPJZIE-UHFFFAOYSA-N
XLogP6.19
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 56.19
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'}

Analyze 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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-(6,7-dimethyl-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-(6,7-dimethyl-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 176701565) is 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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-(6,7-dimethyl-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-(6,7-dimethyl-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(C)C(C)C5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.
What is the InChIKey of 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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 YJKRYFRFFPJZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O4/c1-6-31(45)43-8-9-44-29(21(43)3)17-28(41-44)35-32(33-26(38)15-24(37)16-30(33)47-12-11-46-5)25-7-10-48-36(25)34(40-35)22-14-23-19-42(4)20(2)13-27(23)39-18-22/h6-7,10,14-18,20-21H,1,8-9,11-13,19H2,2-5H3.
What are the key properties of 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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-(6,7-dimethyl-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 654.72 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(6,7-dimethyl-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 176701565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).