2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide

C38H44FN11O3 — CID 171094343

About 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide

2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 171094343) has the molecular formula C38H44FN11O3 and a molecular weight of 721.84 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide
• PubChem CID: 171094343
• Molecular Formula: C38H44FN11O3
• Molecular Weight: 721.84 g/mol
• Exact Mass: 721.36
• IUPAC Name: 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)Nc1ccc(N2CC(N3CCC(n4cc(-c5cnc(N)c(OC(C)c6cc(F)ccc6-n6nccn6)c5)cn4)CC3)C2)cc1
• InChI: InChI=1S/C38H44FN11O3/c1-25(33-19-28(39)5-10-35(33)50-43-13-14-44-50)53-36-18-26(20-42-37(36)40)27-21-45-49(22-27)31-11-15-47(16-12-31)32-23-48(24-32)30-8-6-29(7-9-30)46-34(4-3-17-51)38(52)41-2/h5-10,13-14,17-22,25,31-32,34,46H,3-4,11-12,15-16,23-24H2,1-2H3,(H2,40,42)(H,41,52)
• InChIKey: KXMXDTQHNVSDRV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.84
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide (CID 171094343) is 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)Nc1ccc(N2CC(N3CCC(n4cc(-c5cnc(N)c(OC(C)c6cc(F)ccc6-n6nccn6)c5)cn4)CC3)C2)cc1.

What is the InChIKey of 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The InChIKey is KXMXDTQHNVSDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN11O3/c1-25(33-19-28(39)5-10-35(33)50-43-13-14-44-50)53-36-18-26(20-42-37(36)40)27-21-45-49(22-27)31-11-15-47(16-12-31)32-23-48(24-32)30-8-6-29(7-9-30)46-34(4-3-17-51)38(52)41-2/h5-10,13-14,17-22,25,31-32,34,46H,3-4,11-12,15-16,23-24H2,1-2H3,(H2,40,42)(H,41,52).

What are the key properties of 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 721.84 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[4-[6-amino-5-[1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171094343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).