4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

C31H31F3N6O3 — CID 155566774

About 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155566774) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 155566774
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C31H31F3N6O3/c1-18-3-4-19(15-24(18)39-29(42)30(10-11-30)26-22-7-12-35-27(22)37-17-36-26)28(41)38-20-5-6-25(23(16-20)31(32,33)34)43-21-8-13-40(2)14-9-21/h3-7,12,15-17,21H,8-11,13-14H2,1-2H3,(H,38,41)(H,39,42)(H,35,36,37)
• InChIKey: DQCLAIYABKFDCU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (CID 155566774) is 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1.

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

The InChIKey is DQCLAIYABKFDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-18-3-4-19(15-24(18)39-29(42)30(10-11-30)26-22-7-12-35-27(22)37-17-36-26)28(41)38-20-5-6-25(23(16-20)31(32,33)34)43-21-8-13-40(2)14-9-21/h3-7,12,15-17,21H,8-11,13-14H2,1-2H3,(H,38,41)(H,39,42)(H,35,36,37).

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

4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 592.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155566774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).