N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

C22H15ClF3N9O4S — CID 162318020

About N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162318020) has the molecular formula C22H15ClF3N9O4S and a molecular weight of 593.94 g/mol. Its IUPAC name is N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162318020
• Molecular Formula: C22H15ClF3N9O4S
• Molecular Weight: 593.94 g/mol
• Exact Mass: 593.06
• IUPAC Name: N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ncc(C(=O)Nc2cncc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H14ClN9O2S.C2HF3O2/c1-32-19-23-6-11(7-24-19)18(31)26-12-4-10(5-22-8-12)17-28-20(33-30-17)27-15-3-2-14-13(16(15)21)9-25-29-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,25,29)(H,26,31)(H,27,28,30);(H,6,7)
• InChIKey: HQGUEQICLCWXQL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 180.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.94
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 162318020) is N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is COc1ncc(C(=O)Nc2cncc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HQGUEQICLCWXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN9O2S.C2HF3O2/c1-32-19-23-6-11(7-24-19)18(31)26-12-4-10(5-22-8-12)17-28-20(33-30-17)27-15-3-2-14-13(16(15)21)9-25-29-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,25,29)(H,26,31)(H,27,28,30);(H,6,7).

What are the key properties of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.94 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).