tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate

C31H38BrN5O4 — CID 166525391

About tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate (PubChem CID 166525391) has the molecular formula C31H38BrN5O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate
• PubChem CID: 166525391
• Molecular Formula: C31H38BrN5O4
• Molecular Weight: 624.58 g/mol
• Exact Mass: 623.21
• IUPAC Name: tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate
• SMILES: CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(Br)cc4)C4(C)CN(C(=O)OC(C)(C)C)C4)c3)n[nH]2)CC1
• InChI: InChI=1S/C31H38BrN5O4/c1-20(38)36-12-10-21(11-13-36)26-15-27(35-34-26)22-14-24(17-33-16-22)31(40,23-6-8-25(32)9-7-23)30(5)18-37(19-30)28(39)41-29(2,3)4/h6-9,14-17,21,40H,10-13,18-19H2,1-5H3,(H,34,35)/t31-/m0/s1
• InChIKey: COFIYQJIOVMWMB-HKBQPEDESA-N
• XLogP: 5.45
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate (CID 166525391) is tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate is CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(Br)cc4)C4(C)CN(C(=O)OC(C)(C)C)C4)c3)n[nH]2)CC1.

What is the InChIKey of tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate?

The InChIKey is COFIYQJIOVMWMB-HKBQPEDESA-N. The full InChI is InChI=1S/C31H38BrN5O4/c1-20(38)36-12-10-21(11-13-36)26-15-27(35-34-26)22-14-24(17-33-16-22)31(40,23-6-8-25(32)9-7-23)30(5)18-37(19-30)28(39)41-29(2,3)4/h6-9,14-17,21,40H,10-13,18-19H2,1-5H3,(H,34,35)/t31-/m0/s1.

What are the key properties of tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate?

tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate has a molecular weight of 624.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 166525391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).