NLXYXFYLQBTRCZ-UHFFFAOYSA-N

C₄₀H₃₉F₂N₇O₂ — CID 59452922

About NLXYXFYLQBTRCZ-UHFFFAOYSA-N

NLXYXFYLQBTRCZ-UHFFFAOYSA-N (PubChem CID 59452922) has the molecular formula C₄₀H₃₉F₂N₇O₂ and a molecular weight of 687.80 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: NLXYXFYLQBTRCZ-UHFFFAOYSA-N
• PubChem CID: 59452922
• Molecular Formula: C₄₀H₃₉F₂N₇O₂
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.31
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1cc(C2CCN(CC(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C40H39F2N7O2/c1-25(2)24-48-20-16-26(17-21-48)27-13-14-32(34(23-27)51-3)44-40-43-18-15-33(45-40)38-36(46-35-12-4-5-19-49(35)38)28-8-6-9-29(22-28)39(50)47-37-30(41)10-7-11-31(37)42/h4-15,18-19,22-23,25-26H,16-17,20-21,24H2,1-3H3,(H,47,50)(H,43,44,45)
• InChIKey: NLXYXFYLQBTRCZ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of NLXYXFYLQBTRCZ-UHFFFAOYSA-N?

The IUPAC name of NLXYXFYLQBTRCZ-UHFFFAOYSA-N (CID 59452922) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for NLXYXFYLQBTRCZ-UHFFFAOYSA-N?

The canonical SMILES for NLXYXFYLQBTRCZ-UHFFFAOYSA-N is COc1cc(C2CCN(CC(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

What is the InChIKey of NLXYXFYLQBTRCZ-UHFFFAOYSA-N?

The InChIKey is NLXYXFYLQBTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O2/c1-25(2)24-48-20-16-26(17-21-48)27-13-14-32(34(23-27)51-3)44-40-43-18-15-33(45-40)38-36(46-35-12-4-5-19-49(35)38)28-8-6-9-29(22-28)39(50)47-37-30(41)10-7-11-31(37)42/h4-15,18-19,22-23,25-26H,16-17,20-21,24H2,1-3H3,(H,47,50)(H,43,44,45).

What are the key properties of NLXYXFYLQBTRCZ-UHFFFAOYSA-N?

NLXYXFYLQBTRCZ-UHFFFAOYSA-N has a molecular weight of 687.80 g/mol, XLogP of 8.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for NLXYXFYLQBTRCZ-UHFFFAOYSA-N is sourced from PubChem (CID 59452922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59452922 — identifiers, structure, computed properties (public domain)

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