tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate

C34H43F2N9O4 — CID 171773701

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

tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate (PubChem CID 171773701) has the molecular formula C34H43F2N9O4 and a molecular weight of 679.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
• PubChem CID: 171773701
• Molecular Formula: C34H43F2N9O4
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.34
• IUPAC Name: tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C#CCN2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC1
• InChI: InChI=1S/C34H43F2N9O4/c1-34(2,3)49-33(47)42-14-6-22(7-15-42)5-4-11-41-12-8-23(9-13-41)45-20-27(29(40-45)30(35)36)38-32(46)26-18-37-44-16-10-28(39-31(26)44)43-19-25-17-24(43)21-48-25/h10,16,18,20,22-25,30H,6-9,11-15,17,19,21H2,1-3H3,(H,38,46)/t24-,25-/m1/s1
• InChIKey: NGLVMUSNSBSADU-JWQCQUIFSA-N
• XLogP: 4.38
• TPSA: 122.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate (CID 171773701) is tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#CCN2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC1.

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

The InChIKey is NGLVMUSNSBSADU-JWQCQUIFSA-N. The full InChI is InChI=1S/C34H43F2N9O4/c1-34(2,3)49-33(47)42-14-6-22(7-15-42)5-4-11-41-12-8-23(9-13-41)45-20-27(29(40-45)30(35)36)38-32(46)26-18-37-44-16-10-28(39-31(26)44)43-19-25-17-24(43)21-48-25/h10,16,18,20,22-25,30H,6-9,11-15,17,19,21H2,1-3H3,(H,38,46)/t24-,25-/m1/s1.

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

tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate has a molecular weight of 679.77 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 171773701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).