N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C29H37F2N7O3 — CID 142753137

About N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753137) has the molecular formula C29H37F2N7O3 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753137
• Molecular Formula: C29H37F2N7O3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.29
• IUPAC Name: N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: CC(C)Cn1cc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)N[C@@H](C)C(N)=O)c(F)c4)CC3)nc2)cn1
• InChI: InChI=1S/C29H37F2N7O3/c1-18(2)16-38-17-22(15-35-38)21-13-33-29(34-14-21)37-8-6-20(7-9-37)5-4-10-41-23-11-24(30)26(25(31)12-23)28(40)36-19(3)27(32)39/h11-15,17-20H,4-10,16H2,1-3H3,(H2,32,39)(H,36,40)/t19-/m0/s1
• InChIKey: HVFCRQBPUJQSMD-IBGZPJMESA-N
• XLogP: 3.95
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753137) is N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is CC(C)Cn1cc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)N[C@@H](C)C(N)=O)c(F)c4)CC3)nc2)cn1.

What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The InChIKey is HVFCRQBPUJQSMD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H37F2N7O3/c1-18(2)16-38-17-22(15-35-38)21-13-33-29(34-14-21)37-8-6-20(7-9-37)5-4-10-41-23-11-24(30)26(25(31)12-23)28(40)36-19(3)27(32)39/h11-15,17-20H,4-10,16H2,1-3H3,(H2,32,39)(H,36,40)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 569.66 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).