2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate

C63H82Cl2N18O9 — CID 159151310

About 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate

2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 159151310) has the molecular formula C63H82Cl2N18O9 and a molecular weight of 1306.37 g/mol. Its IUPAC name is 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
• PubChem CID: 159151310
• Molecular Formula: C63H82Cl2N18O9
• Molecular Weight: 1306.37 g/mol
• Exact Mass: 1304.59
• IUPAC Name: 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3CN=[N+]=[N-])cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.[N-]=[N+]=NCc1ccc(Cl)cc1C(=O)O
• InChI: InChI=1S/C29H36ClN9O3.C26H40N6O4.C8H6ClN3O2/c1-18-16-39-25(34-26(18)37-12-10-21(17-37)33-28(41)42-29(2,3)4)14-23(35-39)24-7-5-6-11-38(24)27(40)22-13-20(30)9-8-19(22)15-32-36-31;1-17-15-32-21(28-22(17)30-13-11-18(16-30)27-23(33)35-25(2,3)4)14-19(29-32)20-10-8-9-12-31(20)24(34)36-26(5,6)7;9-6-2-1-5(4-11-12-10)7(3-6)8(13)14/h8-9,13-14,16,21,24H,5-7,10-12,15,17H2,1-4H3,(H,33,41);14-15,18,20H,8-13,16H2,1-7H3,(H,27,33);1-3H,4H2,(H,13,14)/t21-,24-;18-,20-;/m00./s1
• InChIKey: KJIDZCLKGADNCI-WJHDAUMGSA-N
• XLogP: 13.42
• TPSA: 328.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.37
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?

The IUPAC name of 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (CID 159151310) is 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is Cc1cn2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3CN=[N+]=[N-])cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.[N-]=[N+]=NCc1ccc(Cl)cc1C(=O)O.

What is the InChIKey of 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?

The InChIKey is KJIDZCLKGADNCI-WJHDAUMGSA-N. The full InChI is InChI=1S/C29H36ClN9O3.C26H40N6O4.C8H6ClN3O2/c1-18-16-39-25(34-26(18)37-12-10-21(17-37)33-28(41)42-29(2,3)4)14-23(35-39)24-7-5-6-11-38(24)27(40)22-13-20(30)9-8-19(22)15-32-36-31;1-17-15-32-21(28-22(17)30-13-11-18(16-30)27-23(33)35-25(2,3)4)14-19(29-32)20-10-8-9-12-31(20)24(34)36-26(5,6)7;9-6-2-1-5(4-11-12-10)7(3-6)8(13)14/h8-9,13-14,16,21,24H,5-7,10-12,15,17H2,1-4H3,(H,33,41);14-15,18,20H,8-13,16H2,1-7H3,(H,27,33);1-3H,4H2,(H,13,14)/t21-,24-;18-,20-;/m00./s1.

What are the key properties of 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?

2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 1306.37 g/mol, XLogP of 13.42, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azidomethyl)-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(azidomethyl)-5-chlorobenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl (2S)-2-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159151310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).