3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide

C28H22F3N9O2 — CID 11855402

About 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide

3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide (PubChem CID 11855402) has the molecular formula C28H22F3N9O2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
• PubChem CID: 11855402
• Molecular Formula: C28H22F3N9O2
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.18
• IUPAC Name: 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
• SMILES: COc1cc(Nc2nccn2-c2ncnc3[nH]ccc23)cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C28H22F3N9O2/c1-16-32-7-9-39(16)23-4-3-18(14-22(23)28(29,30)31)37-26(41)17-11-19(13-20(12-17)42-2)38-27-34-8-10-40(27)25-21-5-6-33-24(21)35-15-36-25/h3-15H,1-2H3,(H,34,38)(H,37,41)(H,33,35,36)
• InChIKey: RCIGNHUAKWJMRP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 127.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide (CID 11855402) is 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide is COc1cc(Nc2nccn2-c2ncnc3[nH]ccc23)cc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)c1.

What is the InChIKey of 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

The InChIKey is RCIGNHUAKWJMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N9O2/c1-16-32-7-9-39(16)23-4-3-18(14-22(23)28(29,30)31)37-26(41)17-11-19(13-20(12-17)42-2)38-27-34-8-10-40(27)25-21-5-6-33-24(21)35-15-36-25/h3-15H,1-2H3,(H,34,38)(H,37,41)(H,33,35,36).

What are the key properties of 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide has a molecular weight of 573.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 11855402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).