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

C25H25F3N6O4S — CID 67057215

IUPAC5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C25H25F3N6O4S/c1-2-30-24(38)33-18-9-16(17(12-31-18)13-8-14(23(36)37)11-29-10-13)22-34-20(25(26,27)28)19(39-22)21(35)32-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,32,35)(H,36,37)(H2,30,31,33,38)
InChIKeyHUGBZXXBTBIYRZ-UHFFFAOYSA-N
MW562.57 g/mol
LogP5.19
Rot. Bonds7

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

5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 67057215) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID67057215
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C25H25F3N6O4S/c1-2-30-24(38)33-18-9-16(17(12-31-18)13-8-14(23(36)37)11-29-10-13)22-34-20(25(26,27)28)19(39-22)21(35)32-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,32,35)(H,36,37)(H2,30,31,33,38)
InChIKeyHUGBZXXBTBIYRZ-UHFFFAOYSA-N
XLogP5.19
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (CID 67057215) is 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is HUGBZXXBTBIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-2-30-24(38)33-18-9-16(17(12-31-18)13-8-14(23(36)37)11-29-10-13)22-34-20(25(26,27)28)19(39-22)21(35)32-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,32,35)(H,36,37)(H2,30,31,33,38).
What are the key properties of 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 562.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).