tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

C28H31F2N9O2 — CID 142395619

About tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 142395619) has the molecular formula C28H31F2N9O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 142395619
• Molecular Formula: C28H31F2N9O2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.26
• IUPAC Name: tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(CC(F)F)nc4-c4cccnc4)n3)cn2)CC1
• InChI: InChI=1S/C28H31F2N9O2/c1-28(2,3)41-27(40)38-13-11-37(12-14-38)24-7-6-20(16-33-24)34-26-32-10-8-22(35-26)21-17-39(18-23(29)30)36-25(21)19-5-4-9-31-15-19/h4-10,15-17,23H,11-14,18H2,1-3H3,(H,32,34,35)
• InChIKey: FNIKHLKTYHOZOD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 142395619) is tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(CC(F)F)nc4-c4cccnc4)n3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is FNIKHLKTYHOZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O2/c1-28(2,3)41-27(40)38-13-11-37(12-14-38)24-7-6-20(16-33-24)34-26-32-10-8-22(35-26)21-17-39(18-23(29)30)36-25(21)19-5-4-9-31-15-19/h4-10,15-17,23H,11-14,18H2,1-3H3,(H,32,34,35).

What are the key properties of tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 142395619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).