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

C29H32F4N4O5S2 — CID 169134937

IUPACethane;[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
SMILESC=CC=O.CC.CC(C)Oc1cc(F)ccc1-c1c(-c2cc3n(n2)CCN(C)C3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12
InChIInChI=1S/C24H22F4N4O4S2.C3H4O.C2H6/c1-13(2)35-19-10-14(25)4-5-16(19)20-21(18-11-15-12-31(3)7-8-32(15)30-18)29-23(17-6-9-37-22(17)20)36-38(33,34)24(26,27)28;1-2-3-4;1-2/h4-6,9-11,13H,7-8,12H2,1-3H3;2-3H,1H2;1-2H3
InChIKeyPUMBAEAGMFXSDZ-UHFFFAOYSA-N
MW656.72 g/mol
LogP6.82
Rot. Bonds7

About 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

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 (PubChem CID 169134937) has the molecular formula C29H32F4N4O5S2 and a molecular weight of 656.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[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
PubChem CID169134937
Molecular FormulaC29H32F4N4O5S2
Molecular Weight656.72 g/mol
Exact Mass656.18
IUPAC Nameethane;[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
SMILESC=CC=O.CC.CC(C)Oc1cc(F)ccc1-c1c(-c2cc3n(n2)CCN(C)C3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12
InChIInChI=1S/C24H22F4N4O4S2.C3H4O.C2H6/c1-13(2)35-19-10-14(25)4-5-16(19)20-21(18-11-15-12-31(3)7-8-32(15)30-18)29-23(17-6-9-37-22(17)20)36-38(33,34)24(26,27)28;1-2-3-4;1-2/h4-6,9-11,13H,7-8,12H2,1-3H3;2-3H,1H2;1-2H3
InChIKeyPUMBAEAGMFXSDZ-UHFFFAOYSA-N
XLogP6.82
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-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 169135338
1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135709
[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-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
CID 169134767
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
[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate
CID 172557613
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 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-2-fluoro-7-(trifluoromethylsulfonyloxy)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 176701854
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane
CID 169135794
tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169134219
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=O.CC.CC(C)Oc1cc(F)ccc1-c1c(-c2cc3n(n2)CCN(C)C3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12.
What is the InChIKey of 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?
The InChIKey is PUMBAEAGMFXSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O4S2.C3H4O.C2H6/c1-13(2)35-19-10-14(25)4-5-16(19)20-21(18-11-15-12-31(3)7-8-32(15)30-18)29-23(17-6-9-37-22(17)20)36-38(33,34)24(26,27)28;1-2-3-4;1-2/h4-6,9-11,13H,7-8,12H2,1-3H3;2-3H,1H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 656.72 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169134937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).