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

C29H30ClN7O5 — CID 151775185

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

tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate (PubChem CID 151775185) has the molecular formula C29H30ClN7O5 and a molecular weight of 592.06 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
• PubChem CID: 151775185
• Molecular Formula: C29H30ClN7O5
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.20
• IUPAC Name: tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(=O)c1cc(OC2CN(C(=O)OC(C)(C)C)C2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C29H30ClN7O5/c1-16-10-17(13-31)11-20(26(38)33-18-7-8-18)24(16)34-27(39)22-12-23(35-37(22)25-21(30)6-5-9-32-25)41-19-14-36(15-19)28(40)42-29(2,3)4/h5-6,9-12,18-19H,7-8,14-15H2,1-4H3,(H,33,38)(H,34,39)
• InChIKey: RTKZLFLGQMXBLC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate (CID 151775185) is tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate is Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(=O)c1cc(OC2CN(C(=O)OC(C)(C)C)C2)nn1-c1ncccc1Cl.

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

The InChIKey is RTKZLFLGQMXBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O5/c1-16-10-17(13-31)11-20(26(38)33-18-7-8-18)24(16)34-27(39)22-12-23(35-37(22)25-21(30)6-5-9-32-25)41-19-14-36(15-19)28(40)42-29(2,3)4/h5-6,9-12,18-19H,7-8,14-15H2,1-4H3,(H,33,38)(H,34,39).

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

tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 592.06 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 151775185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).