4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid

C23H26FN5O6S — CID 89310208

IUPAC4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid
SMILESC=Cc1cc(-c2nc(N[C@@H]3CCOC[C@@H]3NC(=O)OC(C)(C)C)c(F)c3c2C(=O)N(C(=O)O)C3)sn1
InChIInChI=1S/C23H26FN5O6S/c1-5-11-8-15(36-28-11)18-16-12(9-29(20(16)30)22(32)33)17(24)19(27-18)25-13-6-7-34-10-14(13)26-21(31)35-23(2,3)4/h5,8,13-14H,1,6-7,9-10H2,2-4H3,(H,25,27)(H,26,31)(H,32,33)/t13-,14+/m1/s1
InChIKeyLIGHIGYJXOYCJP-KGLIPLIRSA-N
MW519.56 g/mol
LogP3.72
Rot. Bonds5

About 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid

4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid (PubChem CID 89310208) has the molecular formula C23H26FN5O6S and a molecular weight of 519.56 g/mol. Its IUPAC name is 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid
PubChem CID89310208
Molecular FormulaC23H26FN5O6S
Molecular Weight519.56 g/mol
Exact Mass519.16
IUPAC Name4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid
SMILESC=Cc1cc(-c2nc(N[C@@H]3CCOC[C@@H]3NC(=O)OC(C)(C)C)c(F)c3c2C(=O)N(C(=O)O)C3)sn1
InChIInChI=1S/C23H26FN5O6S/c1-5-11-8-15(36-28-11)18-16-12(9-29(20(16)30)22(32)33)17(24)19(27-18)25-13-6-7-34-10-14(13)26-21(31)35-23(2,3)4/h5,8,13-14H,1,6-7,9-10H2,2-4H3,(H,25,27)(H,26,31)(H,32,33)/t13-,14+/m1/s1
InChIKeyLIGHIGYJXOYCJP-KGLIPLIRSA-N
XLogP3.72
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid (CID 89310208) is 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid is C=Cc1cc(-c2nc(N[C@@H]3CCOC[C@@H]3NC(=O)OC(C)(C)C)c(F)c3c2C(=O)N(C(=O)O)C3)sn1.
What is the InChIKey of 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid?
The InChIKey is LIGHIGYJXOYCJP-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H26FN5O6S/c1-5-11-8-15(36-28-11)18-16-12(9-29(20(16)30)22(32)33)17(24)19(27-18)25-13-6-7-34-10-14(13)26-21(31)35-23(2,3)4/h5,8,13-14H,1,6-7,9-10H2,2-4H3,(H,25,27)(H,26,31)(H,32,33)/t13-,14+/m1/s1.
What are the key properties of 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid?
4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid has a molecular weight of 519.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 89310208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).