3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C60H65F3N10O4 — CID 145051004

About 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 145051004) has the molecular formula C60H65F3N10O4 and a molecular weight of 1047.24 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• PubChem CID: 145051004
• Molecular Formula: C60H65F3N10O4
• Molecular Weight: 1047.24 g/mol
• Exact Mass: 1046.51
• IUPAC Name: 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CCC3)C(C)(C)C1)cn2C.Cn1cc(C2C3CC[C@H]2CN(C(=O)C2CCCC2)C3)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21
• InChI: InChI=1S/C30H30F3N5O2.C30H35N5O2/c1-37-16-22(24-20-9-10-21(24)15-38(14-20)29(40)18-6-2-3-7-18)25-26(30(31,32)33)23(13-35-27(25)37)36-28(39)19-8-4-5-17(11-19)12-34;1-19-25(33-29(37)22-10-6-9-21(13-22)16-31)17-32-28-27(19)24(18-34(28)4)23-11-12-35(30(2,3)15-23)26(36)14-20-7-5-8-20/h4-5,8,11,13,16,18,20-21,24H,2-3,6-7,9-10,14-15H2,1H3,(H,36,39);6,9-10,13,17-18,20,23H,5,7-8,11-12,14-15H2,1-4H3,(H,33,37)/t20-,21?,24?;/m0./s1
• InChIKey: PNDUSKRYVFOWMS-VWZITMPDSA-N
• XLogP: 11.54
• TPSA: 182.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.24
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The IUPAC name of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 145051004) is 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The canonical SMILES for 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CCC3)C(C)(C)C1)cn2C.Cn1cc(C2C3CC[C@H]2CN(C(=O)C2CCCC2)C3)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21.

What is the InChIKey of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The InChIKey is PNDUSKRYVFOWMS-VWZITMPDSA-N. The full InChI is InChI=1S/C30H30F3N5O2.C30H35N5O2/c1-37-16-22(24-20-9-10-21(24)15-38(14-20)29(40)18-6-2-3-7-18)25-26(30(31,32)33)23(13-35-27(25)37)36-28(39)19-8-4-5-17(11-19)12-34;1-19-25(33-29(37)22-10-6-9-21(13-22)16-31)17-32-28-27(19)24(18-34(28)4)23-11-12-35(30(2,3)15-23)26(36)14-20-7-5-8-20/h4-5,8,11,13,16,18,20-21,24H,2-3,6-7,9-10,14-15H2,1H3,(H,36,39);6,9-10,13,17-18,20,23H,5,7-8,11-12,14-15H2,1-4H3,(H,33,37)/t20-,21?,24?;/m0./s1.

What are the key properties of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 1047.24 g/mol, XLogP of 11.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 145051004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).