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

C27H29F2N7O3 — CID 25138096

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

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 25138096) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 25138096
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
• InChI: InChI=1S/C27H29F2N7O3/c28-22-5-1-6-23(26(22)29)34-25(38)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)39-11-3-10-35-9-2-4-19(35)16-37/h1,5-8,12-14,17,19,37H,2-4,9-11,15-16H2,(H,34,38)(H,30,31,33)/t19-/m1/s1
• InChIKey: BQSSHYNPAGSOBT-LJQANCHMSA-N
• XLogP: 3.71
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 25138096) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F.

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

The InChIKey is BQSSHYNPAGSOBT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c28-22-5-1-6-23(26(22)29)34-25(38)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)39-11-3-10-35-9-2-4-19(35)16-37/h1,5-8,12-14,17,19,37H,2-4,9-11,15-16H2,(H,34,38)(H,30,31,33)/t19-/m1/s1.

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

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 537.57 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 25138096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).