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

C₃₂H₃₃F₃N₆O₃ — CID 155076930

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

4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155076930) has the molecular formula C₃₂H₃₃F₃N₆O₃ and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-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)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 155076930
• Molecular Formula: C₃₂H₃₃F₃N₆O₃
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C32H33F3N6O3/c1-19-3-4-21(15-25(19)40-30(43)31(10-11-31)27-23-7-12-36-28(23)38-18-37-27)29(42)39-22-5-6-26(24(16-22)32(33,34)35)44-17-20-8-13-41(2)14-9-20/h3-7,12,15-16,18,20H,8-11,13-14,17H2,1-2H3,(H,39,42)(H,40,43)(H,36,37,38)
• InChIKey: FECGNZAYTJHJIY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.93
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)methoxy]-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)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (CID 155076930) is 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-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)methoxy]-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)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(OCC3CCN(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)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is FECGNZAYTJHJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-19-3-4-21(15-25(19)40-30(43)31(10-11-31)27-23-7-12-36-28(23)38-18-37-27)29(42)39-22-5-6-26(24(16-22)32(33,34)35)44-17-20-8-13-41(2)14-9-20/h3-7,12,15-16,18,20H,8-11,13-14,17H2,1-2H3,(H,39,42)(H,40,43)(H,36,37,38).

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

4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 606.65 g/mol, XLogP of 5.93, 8 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)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155076930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155076930 — identifiers, structure, computed properties (public domain)

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