N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide

C29H32ClN5O3 — CID 171645468

About N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide (PubChem CID 171645468) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide
• PubChem CID: 171645468
• Molecular Formula: C29H32ClN5O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide
• SMILES: CC(C)(C)n1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(OC5CCNCC5)cc34)c(Cl)c2)cn1
• InChI: InChI=1S/C29H32ClN5O3/c1-29(2,3)35-18-20(17-33-35)34-28(36)15-19-4-7-27(24(30)14-19)38-26-10-13-32-25-6-5-22(16-23(25)26)37-21-8-11-31-12-9-21/h4-7,10,13-14,16-18,21,31H,8-9,11-12,15H2,1-3H3,(H,34,36)
• InChIKey: CGGARENAGFGSHC-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide (CID 171645468) is N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide is CC(C)(C)n1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(OC5CCNCC5)cc34)c(Cl)c2)cn1.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide?

The InChIKey is CGGARENAGFGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-29(2,3)35-18-20(17-33-35)34-28(36)15-19-4-7-27(24(30)14-19)38-26-10-13-32-25-6-5-22(16-23(25)26)37-21-8-11-31-12-9-21/h4-7,10,13-14,16-18,21,31H,8-9,11-12,15H2,1-3H3,(H,34,36).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide has a molecular weight of 534.06 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 171645468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).