tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C23H25F3N6O3 — CID 176791007

About tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 176791007) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 176791007
• Molecular Formula: C23H25F3N6O3
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.19
• IUPAC Name: tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cnc(-n3nc(C(F)(F)F)c4ccccc43)nc2)C1
• InChI: InChI=1S/C23H25F3N6O3/c1-22(2,3)35-21(34)31-10-6-7-15(13-31)29-19(33)14-11-27-20(28-12-14)32-17-9-5-4-8-16(17)18(30-32)23(24,25)26/h4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3,(H,29,33)
• InChIKey: PZJSRTVNNFVJDV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 176791007) is tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cnc(-n3nc(C(F)(F)F)c4ccccc43)nc2)C1.

What is the InChIKey of tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is PZJSRTVNNFVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-22(2,3)35-21(34)31-10-6-7-15(13-31)29-19(33)14-11-27-20(28-12-14)32-17-9-5-4-8-16(17)18(30-32)23(24,25)26/h4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3,(H,29,33).

What are the key properties of tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 176791007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).