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

C26H26F3N7O4 — CID 142498605

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

(2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498605) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498605
• Molecular Formula: C26H26F3N7O4
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.20
• IUPAC Name: (2S)-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-/m0/s1
• InChIKey: HZGXWKGAYVTMEH-SFHVURJKSA-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 (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (CID 142498605) is (2S)-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 (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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 (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HZGXWKGAYVTMEH-SFHVURJKSA-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-/m0/s1.

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

(2S)-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 (2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).