N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C28H31F2N7O3 — CID 69463963

About N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 69463963) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 69463963
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1C
• InChI: InChI=1S/C28H31F2N7O3/c1-17-5-3-6-37(17)7-4-8-40-25-15-23-22(14-24(25)39-2)28(32-16-31-23)34-26-12-21(35-36-26)13-27(38)33-20-10-18(29)9-19(30)11-20/h9-12,14-17H,3-8,13H2,1-2H3,(H,33,38)(H2,31,32,34,35,36)/t17-/m0/s1
• InChIKey: MJXNJYIBAWXDRA-KRWDZBQOSA-N
• XLogP: 4.82
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
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-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 69463963) is N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1C.

What is the InChIKey of N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is MJXNJYIBAWXDRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-17-5-3-6-37(17)7-4-8-40-25-15-23-22(14-24(25)39-2)28(32-16-31-23)34-26-12-21(35-36-26)13-27(38)33-20-10-18(29)9-19(30)11-20/h9-12,14-17H,3-8,13H2,1-2H3,(H,33,38)(H2,31,32,34,35,36)/t17-/m0/s1.

What are the key properties of N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 551.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 69463963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).