3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride

C19H20ClFN6O2S — CID 175972667

IUPAC3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride
SMILESCN1C(=O)C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c2cccnc21.Cl
InChIInChI=1S/C19H19FN6O2S.ClH/c1-24-17-14(3-2-6-22-17)16(18(24)27)15-5-4-13(29-15)10-25-11-23-26(19(25)28)9-12(7-20)8-21;/h2-7,11,16H,8-10,21H2,1H3;1H/b12-7+;
InChIKeyGPXGQQHXMLHVFB-RRAJOLSVSA-N
MW450.93 g/mol
LogP1.89
Rot. Bonds6

About 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride

3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride (PubChem CID 175972667) has the molecular formula C19H20ClFN6O2S and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride
PubChem CID175972667
Molecular FormulaC19H20ClFN6O2S
Molecular Weight450.93 g/mol
Exact Mass450.10
IUPAC Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride
SMILESCN1C(=O)C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c2cccnc21.Cl
InChIInChI=1S/C19H19FN6O2S.ClH/c1-24-17-14(3-2-6-22-17)16(18(24)27)15-5-4-13(29-15)10-25-11-23-26(19(25)28)9-12(7-20)8-21;/h2-7,11,16H,8-10,21H2,1H3;1H/b12-7+;
InChIKeyGPXGQQHXMLHVFB-RRAJOLSVSA-N
XLogP1.89
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride?
The IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride (CID 175972667) is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride?
The canonical SMILES for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride is CN1C(=O)C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c2cccnc21.Cl.
What is the InChIKey of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride?
The InChIKey is GPXGQQHXMLHVFB-RRAJOLSVSA-N. The full InChI is InChI=1S/C19H19FN6O2S.ClH/c1-24-17-14(3-2-6-22-17)16(18(24)27)15-5-4-13(29-15)10-25-11-23-26(19(25)28)9-12(7-20)8-21;/h2-7,11,16H,8-10,21H2,1H3;1H/b12-7+;.
What are the key properties of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride?
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride has a molecular weight of 450.93 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride is sourced from PubChem (CID 175972667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).