N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide

C29H31F2N7O4 — CID 23153166

About N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide

N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide (PubChem CID 23153166) has the molecular formula C29H31F2N7O4 and a molecular weight of 579.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide
• PubChem CID: 23153166
• Molecular Formula: C29H31F2N7O4
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide
• SMILES: O=C(CC(=O)Nc1ccc(Oc2cc(NC(=O)N3CCC(N4CCCC4)CC3)ncn2)c(F)c1)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H31F2N7O4/c30-19-3-5-20(6-4-19)34-26(39)17-27(40)35-21-7-8-24(23(31)15-21)42-28-16-25(32-18-33-28)36-29(41)38-13-9-22(10-14-38)37-11-1-2-12-37/h3-8,15-16,18,22H,1-2,9-14,17H2,(H,34,39)(H,35,40)(H,32,33,36,41)
• InChIKey: CGVPGGDKZBZASO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide?

The IUPAC name of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide (CID 23153166) is N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide.

What is the SMILES notation for N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide?

The canonical SMILES for N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide is O=C(CC(=O)Nc1ccc(Oc2cc(NC(=O)N3CCC(N4CCCC4)CC3)ncn2)c(F)c1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide?

The InChIKey is CGVPGGDKZBZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4/c30-19-3-5-20(6-4-19)34-26(39)17-27(40)35-21-7-8-24(23(31)15-21)42-28-16-25(32-18-33-28)36-29(41)38-13-9-22(10-14-38)37-11-1-2-12-37/h3-8,15-16,18,22H,1-2,9-14,17H2,(H,34,39)(H,35,40)(H,32,33,36,41).

What are the key properties of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide?

N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide has a molecular weight of 579.61 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide is sourced from PubChem (CID 23153166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).