tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate

C33H42FN5O4 — CID 166525229

About tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 166525229) has the molecular formula C33H42FN5O4 and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
• PubChem CID: 166525229
• Molecular Formula: C33H42FN5O4
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.32
• IUPAC Name: tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
• SMILES: CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C(=O)OC(C)(C)C)C4)c3)n[nH]2)CC1
• InChI: InChI=1S/C33H42FN5O4/c1-21(2)23-7-9-26(10-8-23)33(42,32(34)19-39(20-32)30(41)43-31(4,5)6)27-15-25(17-35-18-27)29-16-28(36-37-29)24-11-13-38(14-12-24)22(3)40/h7-10,15-18,21,24,42H,11-14,19-20H2,1-6H3,(H,36,37)/t33-/m0/s1
• InChIKey: RGIOYQXVBWDLNL-XIFFEERXSA-N
• XLogP: 5.52
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate (CID 166525229) is tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate is CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C(=O)OC(C)(C)C)C4)c3)n[nH]2)CC1.

What is the InChIKey of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

The InChIKey is RGIOYQXVBWDLNL-XIFFEERXSA-N. The full InChI is InChI=1S/C33H42FN5O4/c1-21(2)23-7-9-26(10-8-23)33(42,32(34)19-39(20-32)30(41)43-31(4,5)6)27-15-25(17-35-18-27)29-16-28(36-37-29)24-11-13-38(14-12-24)22(3)40/h7-10,15-18,21,24,42H,11-14,19-20H2,1-6H3,(H,36,37)/t33-/m0/s1.

What are the key properties of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 166525229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).