4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C28H28F3N7O2 — CID 58826495

About 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58826495) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58826495
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C28H28F3N7O2/c1-17-6-7-18(14-21(17)36-27(40)37(2)25-20-10-11-32-24(20)33-16-34-25)26(39)35-22-15-19(28(29,30)31)8-9-23(22)38-12-4-3-5-13-38/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,35,39)(H,36,40)(H,32,33,34)
• InChIKey: XDLRJKMWWWFYEI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58826495) is 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.

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

The InChIKey is XDLRJKMWWWFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-17-6-7-18(14-21(17)36-27(40)37(2)25-20-10-11-32-24(20)33-16-34-25)26(39)35-22-15-19(28(29,30)31)8-9-23(22)38-12-4-3-5-13-38/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,35,39)(H,36,40)(H,32,33,34).

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

4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 551.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).