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

C27H29F2N7O2 — CID 69462936

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

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 69462936) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 69462936
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: C[C@@H]1CCCN1CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
• InChI: InChI=1S/C27H29F2N7O2/c1-17-5-3-10-36(17)11-4-12-38-19-8-9-20-23(15-19)30-16-31-27(20)33-24-13-18(34-35-24)14-25(37)32-22-7-2-6-21(28)26(22)29/h2,6-9,13,15-17H,3-5,10-12,14H2,1H3,(H,32,37)(H2,30,31,33,34,35)/t17-/m1/s1
• InChIKey: DTLLKEWRHJEMTR-QGZVFWFLSA-N
• XLogP: 4.81
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 69462936) is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

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

The canonical SMILES for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is C[C@@H]1CCCN1CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1.

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

The InChIKey is DTLLKEWRHJEMTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-17-5-3-10-36(17)11-4-12-38-19-8-9-20-23(15-19)30-16-31-27(20)33-24-13-18(34-35-24)14-25(37)32-22-7-2-6-21(28)26(22)29/h2,6-9,13,15-17H,3-5,10-12,14H2,1H3,(H,32,37)(H2,30,31,33,34,35)/t17-/m1/s1.

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

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 521.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 69462936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).