(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide

C26H26F3N7O4 — CID 137363823

About (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 137363823) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 137363823
• Molecular Formula: C26H26F3N7O4
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.20
• IUPAC Name: (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4C(N)=O)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H26F3N7O4/c1-38-19-10-15(11-20(39-2)22(19)40-3)35-12-21(31-13-35)33-24-16-7-6-14(26(27,28)29)9-17(16)32-25(34-24)36-8-4-5-18(36)23(30)37/h6-7,9-13,18H,4-5,8H2,1-3H3,(H2,30,37)(H,32,33,34)/t18-/m1/s1
• InChIKey: HZGXWKGAYVTMEH-GOSISDBHSA-N
• XLogP: 4.06
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (CID 137363823) is (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4C(N)=O)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.

What is the InChIKey of (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HZGXWKGAYVTMEH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-38-19-10-15(11-20(39-2)22(19)40-3)35-12-21(31-13-35)33-24-16-7-6-14(26(27,28)29)9-17(16)32-25(34-24)36-8-4-5-18(36)23(30)37/h6-7,9-13,18H,4-5,8H2,1-3H3,(H2,30,37)(H,32,33,34)/t18-/m1/s1.

What are the key properties of (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).