Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C₂₄H₂₈ClFN₆O₇ — CID 155103061

About Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155103061) has the molecular formula C₂₄H₂₈ClFN₆O₇ and a molecular weight of 566.97 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 155103061
• Molecular Formula: C₂₄H₂₈ClFN₆O₇
• Molecular Weight: 566.97 g/mol
• Exact Mass: 566.17
• IUPAC Name: tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: COc1c(F)cc(COC[C@@H](C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H28ClFN6O7/c1-13(11-38-12-14-7-16(26)20(37-6)17(8-14)32(35)36)28-22(33)15-10-27-31-19(9-18(25)29-21(15)31)30(5)23(34)39-24(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,28,33)/t13-/m1/s1
• InChIKey: MCLSLBICWNGKSV-CYBMUJFWSA-N
• XLogP: 4.14
• TPSA: 150.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.97
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', '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-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155103061) is tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COc1c(F)cc(COC[C@@H](C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1[N+](=O)[O-].

What is the InChIKey of Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is MCLSLBICWNGKSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H28ClFN6O7/c1-13(11-38-12-14-7-16(26)20(37-6)17(8-14)32(35)36)28-22(33)15-10-27-31-19(9-18(25)29-21(15)31)30(5)23(34)39-24(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,28,33)/t13-/m1/s1.

What are the key properties of Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 566.97 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[5-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155103061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155103061 — identifiers, structure, computed properties (public domain)

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