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

C22H19F3N6O4S — CID 67057284

IUPAC5-[4-[5-(cyclopropylcarbamoyl)-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)NC3CC3)s2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H19F3N6O4S/c1-2-27-21(35)30-15-6-13(14(9-28-15)10-5-11(20(33)34)8-26-7-10)19-31-17(22(23,24)25)16(36-19)18(32)29-12-3-4-12/h5-9,12H,2-4H2,1H3,(H,29,32)(H,33,34)(H2,27,28,30,35)
InChIKeyPBMMRANIHYAIAS-UHFFFAOYSA-N
MW520.49 g/mol
LogP4.02
Rot. Bonds7

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

5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 67057284) has the molecular formula C22H19F3N6O4S and a molecular weight of 520.49 g/mol. Its IUPAC name is 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID67057284
Molecular FormulaC22H19F3N6O4S
Molecular Weight520.49 g/mol
Exact Mass520.11
IUPAC Name5-[4-[5-(cyclopropylcarbamoyl)-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)NC3CC3)s2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H19F3N6O4S/c1-2-27-21(35)30-15-6-13(14(9-28-15)10-5-11(20(33)34)8-26-7-10)19-31-17(22(23,24)25)16(36-19)18(32)29-12-3-4-12/h5-9,12H,2-4H2,1H3,(H,29,32)(H,33,34)(H2,27,28,30,35)
InChIKeyPBMMRANIHYAIAS-UHFFFAOYSA-N
XLogP4.02
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (CID 67057284) is 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[5-(cyclopropylcarbamoyl)-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)NC3CC3)s2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is PBMMRANIHYAIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O4S/c1-2-27-21(35)30-15-6-13(14(9-28-15)10-5-11(20(33)34)8-26-7-10)19-31-17(22(23,24)25)16(36-19)18(32)29-12-3-4-12/h5-9,12H,2-4H2,1H3,(H,29,32)(H,33,34)(H2,27,28,30,35).
What are the key properties of 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 520.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(cyclopropylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67057284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).