tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C29H33F2N11O4 — CID 162470738

About tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 162470738) has the molecular formula C29H33F2N11O4 and a molecular weight of 637.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 162470738
• Molecular Formula: C29H33F2N11O4
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.27
• IUPAC Name: tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(-c3n[nH]c(C(F)F)c3NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cn2)CC1
• InChI: InChI=1S/C29H33F2N11O4/c1-29(2,3)46-28(44)40-8-6-39(7-9-40)27-32-11-16(12-33-27)21-22(23(24(30)31)38-37-21)36-26(43)19-13-34-42-5-4-20(35-25(19)42)41-14-18-10-17(41)15-45-18/h4-5,11-13,17-18,24H,6-10,14-15H2,1-3H3,(H,36,43)(H,37,38)/t17-,18-/m1/s1
• InChIKey: PZBZQLJNYWIPKB-QZTJIDSGSA-N
• XLogP: 3.13
• TPSA: 159.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 162470738) is tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-c3n[nH]c(C(F)F)c3NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is PZBZQLJNYWIPKB-QZTJIDSGSA-N. The full InChI is InChI=1S/C29H33F2N11O4/c1-29(2,3)46-28(44)40-8-6-39(7-9-40)27-32-11-16(12-33-27)21-22(23(24(30)31)38-37-21)36-26(43)19-13-34-42-5-4-20(35-25(19)42)41-14-18-10-17(41)15-45-18/h4-5,11-13,17-18,24H,6-10,14-15H2,1-3H3,(H,36,43)(H,37,38)/t17-,18-/m1/s1.

What are the key properties of tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 637.65 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162470738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).