tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate

C27H27Cl3N6O5 — CID 139370788

About tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate (PubChem CID 139370788) has the molecular formula C27H27Cl3N6O5 and a molecular weight of 621.91 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
• PubChem CID: 139370788
• Molecular Formula: C27H27Cl3N6O5
• Molecular Weight: 621.91 g/mol
• Exact Mass: 620.11
• IUPAC Name: tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Oc2cc(C(=O)Nc3c(Cl)cc(Cl)cc3C(=O)NC3CC3)n(-c3ncccc3Cl)n2)C1
• InChI: InChI=1S/C27H27Cl3N6O5/c1-27(2,3)41-26(39)35-12-16(13-35)40-21-11-20(36(34-21)23-18(29)5-4-8-31-23)25(38)33-22-17(9-14(28)10-19(22)30)24(37)32-15-6-7-15/h4-5,8-11,15-16H,6-7,12-13H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: CPZTZBRZJRFRIH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate (CID 139370788) is tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(C(=O)Nc3c(Cl)cc(Cl)cc3C(=O)NC3CC3)n(-c3ncccc3Cl)n2)C1.

What is the InChIKey of tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate?

The InChIKey is CPZTZBRZJRFRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N6O5/c1-27(2,3)41-26(39)35-12-16(13-35)40-21-11-20(36(34-21)23-18(29)5-4-8-31-23)25(38)33-22-17(9-14(28)10-19(22)30)24(37)32-15-6-7-15/h4-5,8-11,15-16H,6-7,12-13H2,1-3H3,(H,32,37)(H,33,38).

What are the key properties of tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate?

tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 621.91 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 139370788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).