[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate

C23H19F4N5O6S2 — CID 59278225

IUPAC[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc(OS(=O)(=O)C(F)(F)F)nc(S(C)(=O)=O)c1
InChIInChI=1S/C23H19F4N5O6S2/c1-3-18(13-8-20(31-21(9-13)39(2,34)35)38-40(36,37)23(25,26)27)30-22(33)17-10-28-12-19-16(17)11-29-32(19)15-6-4-14(24)5-7-15/h4-12,18H,3H2,1-2H3,(H,30,33)/t18-/m0/s1
InChIKeyWUNLPKAAJRLTFI-SFHVURJKSA-N
MW601.56 g/mol
LogP3.47
Rot. Bonds8

About [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate

[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 59278225) has the molecular formula C23H19F4N5O6S2 and a molecular weight of 601.56 g/mol. Its IUPAC name is [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate
PubChem CID59278225
Molecular FormulaC23H19F4N5O6S2
Molecular Weight601.56 g/mol
Exact Mass601.07
IUPAC Name[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc(OS(=O)(=O)C(F)(F)F)nc(S(C)(=O)=O)c1
InChIInChI=1S/C23H19F4N5O6S2/c1-3-18(13-8-20(31-21(9-13)39(2,34)35)38-40(36,37)23(25,26)27)30-22(33)17-10-28-12-19-16(17)11-29-32(19)15-6-4-14(24)5-7-15/h4-12,18H,3H2,1-2H3,(H,30,33)/t18-/m0/s1
InChIKeyWUNLPKAAJRLTFI-SFHVURJKSA-N
XLogP3.47
TPSA150.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate (CID 59278225) is [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate is CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc(OS(=O)(=O)C(F)(F)F)nc(S(C)(=O)=O)c1.
What is the InChIKey of [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WUNLPKAAJRLTFI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19F4N5O6S2/c1-3-18(13-8-20(31-21(9-13)39(2,34)35)38-40(36,37)23(25,26)27)30-22(33)17-10-28-12-19-16(17)11-29-32(19)15-6-4-14(24)5-7-15/h4-12,18H,3H2,1-2H3,(H,30,33)/t18-/m0/s1.
What are the key properties of [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate?
[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 601.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-6-methylsulfonyl-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 59278225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).