tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C105H126BCl2F4N23O16S — CID 159853403

About tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 159853403) has the molecular formula C105H126BCl2F4N23O16S and a molecular weight of 2156.08 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 159853403
• Molecular Formula: C105H126BCl2F4N23O16S
• Molecular Weight: 2156.08 g/mol
• Exact Mass: 2153.89
• IUPAC Name: tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC(C)n1cc(-c2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)C[C@@H]4C[C@@H]4F)c3n2)c2cccnc21.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12.Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2F)cc1.NO
• InChI: InChI=1S/C27H31FN6O3.C22H23FN6O.C17H20ClFN4O3.C16H23BN2O2.C13H15ClN4O4.C10H11FO2S.H3NO/c1-15(2)33-14-19(17-8-7-9-29-24(17)33)21-12-23(32(6)26(36)37-27(3,4)5)34-25(31-21)18(13-30-34)22(35)11-16-10-20(16)28;1-12(2)28-11-16(14-5-4-6-25-21(14)28)18-9-20(24-3)29-22(27-18)15(10-26-29)19(30)8-13-7-17(13)23;1-17(2,3)26-16(25)22(4)14-7-13(18)21-15-10(8-20-23(14)15)12(24)6-9-5-11(9)19;1-11(2)19-10-13(12-8-7-9-18-14(12)19)17-20-15(3,4)16(5,6)21-17;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-7-2-4-8(5-3-7)14(12,13)10-6-9(10)11;1-2/h7-9,12-16,20H,10-11H2,1-6H3;4-6,9-13,17,24H,7-8H2,1-3H3;7-9,11H,5-6H2,1-4H3;7-11H,1-6H3;5-6H,1-4H3,(H,19,20);2-5,9-10H,6H2,1H3;2H,1H2/t16-,20-;13-,17-;9-,11-;;;9-,10+;/m000..0./s1
• InChIKey: NQFNJSZGNSJBHK-QFIJIMEHSA-N
• XLogP: 20.20
• TPSA: 462.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.08
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 159853403) is tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)n1cc(-c2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)C[C@@H]4C[C@@H]4F)c3n2)c2cccnc21.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12.Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2F)cc1.NO.

What is the InChIKey of tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is NQFNJSZGNSJBHK-QFIJIMEHSA-N. The full InChI is InChI=1S/C27H31FN6O3.C22H23FN6O.C17H20ClFN4O3.C16H23BN2O2.C13H15ClN4O4.C10H11FO2S.H3NO/c1-15(2)33-14-19(17-8-7-9-29-24(17)33)21-12-23(32(6)26(36)37-27(3,4)5)34-25(31-21)18(13-30-34)22(35)11-16-10-20(16)28;1-12(2)28-11-16(14-5-4-6-25-21(14)28)18-9-20(24-3)29-22(27-18)15(10-26-29)19(30)8-13-7-17(13)23;1-17(2,3)26-16(25)22(4)14-7-13(18)21-15-10(8-20-23(14)15)12(24)6-9-5-11(9)19;1-11(2)19-10-13(12-8-7-9-18-14(12)19)17-20-15(3,4)16(5,6)21-17;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-7-2-4-8(5-3-7)14(12,13)10-6-9(10)11;1-2/h7-9,12-16,20H,10-11H2,1-6H3;4-6,9-13,17,24H,7-8H2,1-3H3;7-9,11H,5-6H2,1-4H3;7-11H,1-6H3;5-6H,1-4H3,(H,19,20);2-5,9-10H,6H2,1H3;2H,1H2/t16-,20-;13-,17-;9-,11-;;;9-,10+;/m000..0./s1.

What are the key properties of tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 2156.08 g/mol, XLogP of 20.20, 22 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-[(1R,2S)-2-fluorocyclopropyl]-1-[7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-[(1R,2S)-2-fluorocyclopropyl]sulfonyl-4-methylbenzene;hydroxylamine;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159853403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).