N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide

C22H21F3N6O4S — CID 161409810

About N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide

N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide (PubChem CID 161409810) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide
• PubChem CID: 161409810
• Molecular Formula: C22H21F3N6O4S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)CNC(=O)C(C)O)c2)cn1
• InChI: InChI=1S/C22H21F3N6O4S/c1-3-27-21(35)31-18-5-14(20-30-17(10-36-20)22(23,24)25)15(8-28-18)12-4-13(7-26-6-12)16(33)9-29-19(34)11(2)32/h4-8,10-11,32H,3,9H2,1-2H3,(H,29,34)(H2,27,28,31,35)
• InChIKey: VVHWPCHTAGBUNB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 146.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide?

The IUPAC name of N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide (CID 161409810) is N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide.

What is the SMILES notation for N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide?

The canonical SMILES for N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)CNC(=O)C(C)O)c2)cn1.

What is the InChIKey of N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide?

The InChIKey is VVHWPCHTAGBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-3-27-21(35)31-18-5-14(20-30-17(10-36-20)22(23,24)25)15(8-28-18)12-4-13(7-26-6-12)16(33)9-29-19(34)11(2)32/h4-8,10-11,32H,3,9H2,1-2H3,(H,29,34)(H2,27,28,31,35).

What are the key properties of N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide?

N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide has a molecular weight of 522.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide is sourced from PubChem (CID 161409810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).