N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide

C28H21F3N6OS — CID 163409158

About N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide

N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 163409158) has the molecular formula C28H21F3N6OS and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide
• PubChem CID: 163409158
• Molecular Formula: C28H21F3N6OS
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H21F3N6OS/c1-17(38)34-22-8-5-18(6-9-22)24-15-33-27(36-25-10-7-19(14-32-25)20-11-12-39-16-20)37-26(24)35-23-4-2-3-21(13-23)28(29,30)31/h2-16H,1H3,(H,34,38)(H2,32,33,35,36,37)
• InChIKey: IKADAAAFTZQKFR-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide (CID 163409158) is N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide?

The InChIKey is IKADAAAFTZQKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6OS/c1-17(38)34-22-8-5-18(6-9-22)24-15-33-27(36-25-10-7-19(14-32-25)20-11-12-39-16-20)37-26(24)35-23-4-2-3-21(13-23)28(29,30)31/h2-16H,1H3,(H,34,38)(H2,32,33,35,36,37).

What are the key properties of N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide?

N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 546.58 g/mol, XLogP of 7.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 163409158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).