5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

C22H17FN6O3S — CID 68640827

IUPAC5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cccnc3F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H17FN6O3S/c1-2-25-22(32)29-18-7-15(16(10-27-18)12-6-13(21(30)31)9-24-8-12)20-28-17(11-33-20)14-4-3-5-26-19(14)23/h3-11H,2H2,1H3,(H,30,31)(H2,25,27,29,32)
InChIKeyFPMIMLMJLAVLHM-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.31
Rot. Bonds6

About 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 68640827) has the molecular formula C22H17FN6O3S and a molecular weight of 464.48 g/mol. Its IUPAC name is 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID68640827
Molecular FormulaC22H17FN6O3S
Molecular Weight464.48 g/mol
Exact Mass464.11
IUPAC Name5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cccnc3F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H17FN6O3S/c1-2-25-22(32)29-18-7-15(16(10-27-18)12-6-13(21(30)31)9-24-8-12)20-28-17(11-33-20)14-4-3-5-26-19(14)23/h3-11H,2H2,1H3,(H,30,31)(H2,25,27,29,32)
InChIKeyFPMIMLMJLAVLHM-UHFFFAOYSA-N
XLogP4.31
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 68640827) is 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(-c3cccnc3F)cs2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is FPMIMLMJLAVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3S/c1-2-25-22(32)29-18-7-15(16(10-27-18)12-6-13(21(30)31)9-24-8-12)20-28-17(11-33-20)14-4-3-5-26-19(14)23/h3-11H,2H2,1H3,(H,30,31)(H2,25,27,29,32).
What are the key properties of 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethylcarbamoylamino)-4-[4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68640827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).