tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate

C34H39ClFN3O5 — CID 155337406

About tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate

tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 155337406) has the molecular formula C34H39ClFN3O5 and a molecular weight of 624.15 g/mol. Its IUPAC name is tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 155337406
• Molecular Formula: C34H39ClFN3O5
• Molecular Weight: 624.15 g/mol
• Exact Mass: 623.26
• IUPAC Name: tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c3c2CC[C@H](C(=O)N2CC(C=O)C2)C3)CC1
• InChI: InChI=1S/C34H39ClFN3O5/c1-33(2,3)44-32(43)22-10-8-21(9-11-22)29-24-13-12-23(30(41)38-17-20(18-38)19-40)16-27(24)39(37-29)31(42)28-25(6-4-7-26(28)35)34(36)14-5-15-34/h4,6-8,19-20,22-23H,5,9-18H2,1-3H3/t22?,23-/m0/s1
• InChIKey: ORRFZLCFFAEMSR-WCSIJFPASA-N
• XLogP: 5.86
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.15
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 155337406) is tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c3c2CC[C@H](C(=O)N2CC(C=O)C2)C3)CC1.

What is the InChIKey of tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is ORRFZLCFFAEMSR-WCSIJFPASA-N. The full InChI is InChI=1S/C34H39ClFN3O5/c1-33(2,3)44-32(43)22-10-8-21(9-11-22)29-24-13-12-23(30(41)38-17-20(18-38)19-40)16-27(24)39(37-29)31(42)28-25(6-4-7-26(28)35)34(36)14-5-15-34/h4,6-8,19-20,22-23H,5,9-18H2,1-3H3/t22?,23-/m0/s1.

What are the key properties of tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 624.15 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155337406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).