tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate

C66H77Cl6F2N21O15 — CID 167594851

About tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 167594851) has the molecular formula C66H77Cl6F2N21O15 and a molecular weight of 1667.26 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 167594851
• Molecular Formula: C66H77Cl6F2N21O15
• Molecular Weight: 1667.26 g/mol
• Exact Mass: 1663.48
• IUPAC Name: tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(Cl)cc(Cl)nc12.N[C@@H]1C[C@@H]1F.[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)OCC)cnn12.[2H]C([2H])([2H])Nc1cc(Cl)nc2c(C(=O)OCC)cnn12
• InChI: InChI=1S/C16H19ClFN5O3.C15H19ClN4O4.C13H15ClN4O4.C10H11ClN4O2.C9H7Cl2N3O2.C3H6FN/c1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18;1-6-23-13(21)9-8-17-20-11(7-10(16)18-12(9)20)19(5)14(22)24-15(2,3)4;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-3-17-10(16)6-5-13-15-8(12-2)4-7(11)14-9(6)15;1-2-16-9(15)5-4-12-14-7(11)3-6(10)13-8(5)14;4-2-1-3(2)5/h6-7,9-10H,5H2,1-4H3,(H,20,24);7-8H,6H2,1-5H3;5-6H,1-4H3,(H,19,20);4-5,12H,3H2,1-2H3;3-4H,2H2,1H3;2-3H,1,5H2/t9-,10+;;;;;2-,3+/m0....0/s1/i4D3;5D3;4D3;2D3
• InChIKey: IXOKJFPSLOEMIV-PQSYWPINSA-N
• XLogP: 11.85
• TPSA: 422.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.26
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 167594851) is tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(Cl)cc(Cl)nc12.N[C@@H]1C[C@@H]1F.[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)OCC)cnn12.[2H]C([2H])([2H])Nc1cc(Cl)nc2c(C(=O)OCC)cnn12.

What is the InChIKey of tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is IXOKJFPSLOEMIV-PQSYWPINSA-N. The full InChI is InChI=1S/C16H19ClFN5O3.C15H19ClN4O4.C13H15ClN4O4.C10H11ClN4O2.C9H7Cl2N3O2.C3H6FN/c1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18;1-6-23-13(21)9-8-17-20-11(7-10(16)18-12(9)20)19(5)14(22)24-15(2,3)4;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-3-17-10(16)6-5-13-15-8(12-2)4-7(11)14-9(6)15;1-2-16-9(15)5-4-12-14-7(11)3-6(10)13-8(5)14;4-2-1-3(2)5/h6-7,9-10H,5H2,1-4H3,(H,20,24);7-8H,6H2,1-5H3;5-6H,1-4H3,(H,19,20);4-5,12H,3H2,1-2H3;3-4H,2H2,1H3;2-3H,1,5H2/t9-,10+;;;;;2-,3+/m0....0/s1/i4D3;5D3;4D3;2D3;;.

What are the key properties of tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate?

tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1667.26 g/mol, XLogP of 11.85, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate;5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1R,2S)-2-fluorocyclopropan-1-amine;ethyl 5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-chloro-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 167594851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).