tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid

C27H24ClFN10O3 — CID 135314411

About tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid

tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid (PubChem CID 135314411) has the molecular formula C27H24ClFN10O3 and a molecular weight of 591.01 g/mol. Its IUPAC name is tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid
• PubChem CID: 135314411
• Molecular Formula: C27H24ClFN10O3
• Molecular Weight: 591.01 g/mol
• Exact Mass: 590.17
• IUPAC Name: tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1ccc(-c2ncc(C3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1
• InChI: InChI=1S/C27H24ClFN10O3/c1-27(2,3)39(26(41)42)22-8-5-15(24(29)34-22)25-30-12-18(33-25)20-7-9-21-32-17(11-23(40)38(20)21)16-10-14(28)4-6-19(16)37-13-31-35-36-37/h4-6,8,10-13,20H,7,9H2,1-3H3,(H,30,33)(H,41,42)
• InChIKey: IDKBMZJVIDTLJU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 160.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.01
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid?

The IUPAC name of tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid (CID 135314411) is tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid.

What is the SMILES notation for tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid?

The canonical SMILES for tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(-c2ncc(C3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1.

What is the InChIKey of tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid?

The InChIKey is IDKBMZJVIDTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN10O3/c1-27(2,3)39(26(41)42)22-8-5-15(24(29)34-22)25-30-12-18(33-25)20-7-9-21-32-17(11-23(40)38(20)21)16-10-14(28)4-6-19(16)37-13-31-35-36-37/h4-6,8,10-13,20H,7,9H2,1-3H3,(H,30,33)(H,41,42).

What are the key properties of tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid?

tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid has a molecular weight of 591.01 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[5-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]-6-fluoro-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135314411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).