1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one

C33H30F3N7O2S — CID 169134466

IUPAC1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)nc2C1
InChIInChI=1S/C33H30F3N7O2S/c1-17(2)45-25-13-21(35)12-23(36)27(25)28-30(32-38-26-16-42(33(44)18(3)34)8-9-43(26)40-32)39-29(22-6-10-46-31(22)28)19-11-20-15-41(4)7-5-24(20)37-14-19/h6,10-14,17H,3,5,7-9,15-16H2,1-2,4H3
InChIKeyXCOAWJMXAAYWIF-UHFFFAOYSA-N
MW645.71 g/mol
LogP6.16
Rot. Bonds6

About 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one

1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one (PubChem CID 169134466) has the molecular formula C33H30F3N7O2S and a molecular weight of 645.71 g/mol. Its IUPAC name is 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
PubChem CID169134466
Molecular FormulaC33H30F3N7O2S
Molecular Weight645.71 g/mol
Exact Mass645.21
IUPAC Name1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)nc2C1
InChIInChI=1S/C33H30F3N7O2S/c1-17(2)45-25-13-21(35)12-23(36)27(25)28-30(32-38-26-16-42(33(44)18(3)34)8-9-43(26)40-32)39-29(22-6-10-46-31(22)28)19-11-20-15-41(4)7-5-24(20)37-14-19/h6,10-14,17H,3,5,7-9,15-16H2,1-2,4H3
InChIKeyXCOAWJMXAAYWIF-UHFFFAOYSA-N
XLogP6.16
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one (CID 169134466) is 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)nc2C1.
What is the InChIKey of 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is XCOAWJMXAAYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2S/c1-17(2)45-25-13-21(35)12-23(36)27(25)28-30(32-38-26-16-42(33(44)18(3)34)8-9-43(26)40-32)39-29(22-6-10-46-31(22)28)19-11-20-15-41(4)7-5-24(20)37-14-19/h6,10-14,17H,3,5,7-9,15-16H2,1-2,4H3.
What are the key properties of 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one?
1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 645.71 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 169134466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).