2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one

C29H27FN6O2 — CID 68619614

About 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one

2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 68619614) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 68619614
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
• SMILES: CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N1CCCC1
• InChI: InChI=1S/C29H27FN6O2/c1-19(29(37)35-12-2-3-13-35)38-26-9-5-8-24-27(26)28(32-18-31-24)34-23-10-11-25-21(15-23)16-33-36(25)17-20-6-4-7-22(30)14-20/h4-11,14-16,18-19H,2-3,12-13,17H2,1H3,(H,31,32,34)
• InChIKey: JWOBEVHFEGRCOO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one (CID 68619614) is 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N1CCCC1.

What is the InChIKey of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is JWOBEVHFEGRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-19(29(37)35-12-2-3-13-35)38-26-9-5-8-24-27(26)28(32-18-31-24)34-23-10-11-25-21(15-23)16-33-36(25)17-20-6-4-7-22(30)14-20/h4-11,14-16,18-19H,2-3,12-13,17H2,1H3,(H,31,32,34).

What are the key properties of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one?

2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 510.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 68619614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).