tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate

C30H41ClF3N7O3 — CID 171506055

About tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 171506055) has the molecular formula C30H41ClF3N7O3 and a molecular weight of 640.15 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
• PubChem CID: 171506055
• Molecular Formula: C30H41ClF3N7O3
• Molecular Weight: 640.15 g/mol
• Exact Mass: 639.29
• IUPAC Name: tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
• SMILES: Cc1cnn(C2COC2)c1C1CCN(c2cc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c(Cl)c(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C30H41ClF3N7O3/c1-19-14-35-41(22-17-43-18-22)26(19)20-5-7-38(8-6-20)24-13-23(25(31)27(36-24)30(32,33)34)40-15-21(16-40)37-9-11-39(12-10-37)28(42)44-29(2,3)4/h13-14,20-22H,5-12,15-18H2,1-4H3
• InChIKey: GOXSINGCZQXWSX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 79.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.15
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate (CID 171506055) is tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate is Cc1cnn(C2COC2)c1C1CCN(c2cc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c(Cl)c(C(F)(F)F)n2)CC1.

What is the InChIKey of tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?

The InChIKey is GOXSINGCZQXWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClF3N7O3/c1-19-14-35-41(22-17-43-18-22)26(19)20-5-7-38(8-6-20)24-13-23(25(31)27(36-24)30(32,33)34)40-15-21(16-40)37-9-11-39(12-10-37)28(42)44-29(2,3)4/h13-14,20-22H,5-12,15-18H2,1-4H3.

What are the key properties of tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 640.15 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171506055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).