[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate

C26H22F5N3O4S2 — CID 169135792

IUPAC[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)Oc1cc(F)cc(F)c1-c1c(-c2ccc3c(n2)CN(C)CC3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12
InChIInChI=1S/C26H22F5N3O4S2/c1-13(2)37-20-11-15(27)10-17(28)21(20)22-23(18-5-4-14-6-8-34(3)12-19(14)32-18)33-25(16-7-9-39-24(16)22)38-40(35,36)26(29,30)31/h4-5,7,9-11,13H,6,8,12H2,1-3H3
InChIKeyVSKGERRBPMTYSN-UHFFFAOYSA-N
MW599.60 g/mol
LogP6.31
Rot. Bonds6

About [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate

[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 169135792) has the molecular formula C26H22F5N3O4S2 and a molecular weight of 599.60 g/mol. Its IUPAC name is [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
PubChem CID169135792
Molecular FormulaC26H22F5N3O4S2
Molecular Weight599.60 g/mol
Exact Mass599.10
IUPAC Name[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)Oc1cc(F)cc(F)c1-c1c(-c2ccc3c(n2)CN(C)CC3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12
InChIInChI=1S/C26H22F5N3O4S2/c1-13(2)37-20-11-15(27)10-17(28)21(20)22-23(18-5-4-14-6-8-34(3)12-19(14)32-18)33-25(16-7-9-39-24(16)22)38-40(35,36)26(29,30)31/h4-5,7,9-11,13H,6,8,12H2,1-3H3
InChIKeyVSKGERRBPMTYSN-UHFFFAOYSA-N
XLogP6.31
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate;prop-2-enal
CID 169134937
tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169134951
tert-butyl (4R)-2-[7-[2-[2-[tert-butyl(dimethyl)silyl]ethoxy]-4,6-difluorophenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 176827570
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 170098768
[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
CID 169134751
1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169135018
1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135793
1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170110049
1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134661
1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169134787
1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134720
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134676

Frequently Asked Questions

What is the IUPAC name of [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate (CID 169135792) is [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate is CC(C)Oc1cc(F)cc(F)c1-c1c(-c2ccc3c(n2)CN(C)CC3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12.
What is the InChIKey of [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is VSKGERRBPMTYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O4S2/c1-13(2)37-20-11-15(27)10-17(28)21(20)22-23(18-5-4-14-6-8-34(3)12-19(14)32-18)33-25(16-7-9-39-24(16)22)38-40(35,36)26(29,30)31/h4-5,7,9-11,13H,6,8,12H2,1-3H3.
What are the key properties of [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?
[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 599.60 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169135792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).