tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H28F5N7O2 — CID 142751833

About tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142751833) has the molecular formula C27H28F5N7O2 and a molecular weight of 577.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 142751833
• Molecular Formula: C27H28F5N7O2
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.22
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5ccn(C(F)F)n5)ccc34)n2)C1
• InChI: InChI=1S/C27H28F5N7O2/c1-26(2,3)41-25(40)38-9-4-5-16(14-38)35-24-34-13-19(27(30,31)32)22(36-24)18-12-33-21-11-15(6-7-17(18)21)20-8-10-39(37-20)23(28)29/h6-8,10-13,16,23,33H,4-5,9,14H2,1-3H3,(H,34,35,36)/t16-/m0/s1
• InChIKey: GICIEIDEQIQJMC-INIZCTEOSA-N
• XLogP: 6.71
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 142751833) is tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5ccn(C(F)F)n5)ccc34)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is GICIEIDEQIQJMC-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28F5N7O2/c1-26(2,3)41-25(40)38-9-4-5-16(14-38)35-24-34-13-19(27(30,31)32)22(36-24)18-12-33-21-11-15(6-7-17(18)21)20-8-10-39(37-20)23(28)29/h6-8,10-13,16,23,33H,4-5,9,14H2,1-3H3,(H,34,35,36)/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 577.56 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142751833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).