5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid

C19H14F4N4O3S — CID 59415756

IUPAC5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C19H14F4N4O3S/c1-2-24-18(30)27-15-6-10(16-26-14(8-31-16)19(21,22)23)12(7-25-15)9-3-4-13(20)11(5-9)17(28)29/h3-8H,2H2,1H3,(H,28,29)(H2,24,25,27,30)
InChIKeyGXNRNAIUUGDAMU-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.87
Rot. Bonds5

About 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid

5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid (PubChem CID 59415756) has the molecular formula C19H14F4N4O3S and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid
PubChem CID59415756
Molecular FormulaC19H14F4N4O3S
Molecular Weight454.41 g/mol
Exact Mass454.07
IUPAC Name5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C19H14F4N4O3S/c1-2-24-18(30)27-15-6-10(16-26-14(8-31-16)19(21,22)23)12(7-25-15)9-3-4-13(20)11(5-9)17(28)29/h3-8H,2H2,1H3,(H,28,29)(H2,24,25,27,30)
InChIKeyGXNRNAIUUGDAMU-UHFFFAOYSA-N
XLogP4.87
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 67057335
ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate
CID 70944099
4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 143854971
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 59416025
methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-methoxypyridine-3-carboxylate
CID 67288603
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 162586252
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid
CID 59415845
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 59617630
1-[5-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057605
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 59415856
methyl 4-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 67057243
ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate
CID 59415736

Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid (CID 59415756) is 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)O)c2)cn1.
What is the InChIKey of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is GXNRNAIUUGDAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O3S/c1-2-24-18(30)27-15-6-10(16-26-14(8-31-16)19(21,22)23)12(7-25-15)9-3-4-13(20)11(5-9)17(28)29/h3-8H,2H2,1H3,(H,28,29)(H2,24,25,27,30).
What are the key properties of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid?
5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 454.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59415756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).