(2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid

C26H22F3N7O4S — CID 139331214

About (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid

(2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 139331214) has the molecular formula C26H22F3N7O4S and a molecular weight of 585.57 g/mol. Its IUPAC name is (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
• PubChem CID: 139331214
• Molecular Formula: C26H22F3N7O4S
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.14
• IUPAC Name: (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
• SMILES: C[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(C#N)ccc34)n2)CN1C(=O)O
• InChI: InChI=1S/C26H22F3N7O4S/c1-15-7-8-17(13-35(15)25(37)38)33-24-31-12-21(26(27,28)29)22(34-24)20-14-36(23-19(20)10-9-16(11-30)32-23)41(39,40)18-5-3-2-4-6-18/h2-6,9-10,12,14-15,17H,7-8,13H2,1H3,(H,37,38)(H,31,33,34)/t15-,17-/m1/s1
• InChIKey: CHVXQWDOIYBTLE-NVXWUHKLSA-N
• XLogP: 4.56
• TPSA: 154.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The IUPAC name of (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 139331214) is (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The canonical SMILES for (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is C[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(C#N)ccc34)n2)CN1C(=O)O.

What is the InChIKey of (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The InChIKey is CHVXQWDOIYBTLE-NVXWUHKLSA-N. The full InChI is InChI=1S/C26H22F3N7O4S/c1-15-7-8-17(13-35(15)25(37)38)33-24-31-12-21(26(27,28)29)22(34-24)20-14-36(23-19(20)10-9-16(11-30)32-23)41(39,40)18-5-3-2-4-6-18/h2-6,9-10,12,14-15,17H,7-8,13H2,1H3,(H,37,38)(H,31,33,34)/t15-,17-/m1/s1.

What are the key properties of (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?

(2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 585.57 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139331214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).