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

C29H31F3N8O2 — CID 58826540

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

4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide (PubChem CID 58826540) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
• PubChem CID: 58826540
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C2CCN(C)C2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C29H31F3N8O2/c1-17-5-6-18(13-22(17)37-28(42)40(4)26-21-9-11-33-25(21)34-16-35-26)27(41)36-23-14-19(29(30,31)32)7-8-24(23)39(3)20-10-12-38(2)15-20/h5-9,11,13-14,16,20H,10,12,15H2,1-4H3,(H,36,41)(H,37,42)(H,33,34,35)
• InChIKey: HYAOSFWJRTXPJY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide (CID 58826540) is 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C2CCN(C)C2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.

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

The InChIKey is HYAOSFWJRTXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-17-5-6-18(13-22(17)37-28(42)40(4)26-21-9-11-33-25(21)34-16-35-26)27(41)36-23-14-19(29(30,31)32)7-8-24(23)39(3)20-10-12-38(2)15-20/h5-9,11,13-14,16,20H,10,12,15H2,1-4H3,(H,36,41)(H,37,42)(H,33,34,35).

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

4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide has a molecular weight of 580.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide is sourced from PubChem (CID 58826540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).