tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate

C29H34F2N6O3 — CID 121395172

About tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate (PubChem CID 121395172) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 121395172
• Molecular Formula: C29H34F2N6O3
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)/C=C/c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1
• InChI: InChI=1S/C29H34F2N6O3/c1-29(2,3)40-28(39)35-13-5-12-34(16-17-35)26(38)10-7-20-19-32-37-15-11-25(33-27(20)37)36-14-4-6-24(36)22-18-21(30)8-9-23(22)31/h7-11,15,18-19,24H,4-6,12-14,16-17H2,1-3H3/b10-7+/t24-/m1/s1
• InChIKey: RNCJBNFMSLFSHQ-VFUOJUBFSA-N
• XLogP: 4.83
• TPSA: 83.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate (CID 121395172) is tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)/C=C/c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1.

What is the InChIKey of tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is RNCJBNFMSLFSHQ-VFUOJUBFSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-29(2,3)40-28(39)35-13-5-12-34(16-17-35)26(38)10-7-20-19-32-37-15-11-25(33-27(20)37)36-14-4-6-24(36)22-18-21(30)8-9-23(22)31/h7-11,15,18-19,24H,4-6,12-14,16-17H2,1-3H3/b10-7+/t24-/m1/s1.

What are the key properties of tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 121395172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).