3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide

C29H32F3N5O3 — CID 118977654

About 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977654) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
• PubChem CID: 118977654
• Molecular Formula: C29H32F3N5O3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.25
• IUPAC Name: 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: C[C@@H](C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cc(O)cc(C#N)c4)c(C(F)(F)F)c23)CC1)C(C)(C)C
• InChI: InChI=1S/C29H32F3N5O3/c1-16(28(2,3)4)27(40)37-8-6-18(7-9-37)21-15-36(5)25-23(21)24(29(30,31)32)22(14-34-25)35-26(39)19-10-17(13-33)11-20(38)12-19/h10-12,14-16,18,38H,6-9H2,1-5H3,(H,35,39)/t16-/m0/s1
• InChIKey: SNCUYMNJIYUNFD-INIZCTEOSA-N
• XLogP: 5.81
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The IUPAC name of 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977654) is 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The canonical SMILES for 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide is C[C@@H](C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cc(O)cc(C#N)c4)c(C(F)(F)F)c23)CC1)C(C)(C)C.

What is the InChIKey of 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The InChIKey is SNCUYMNJIYUNFD-INIZCTEOSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-16(28(2,3)4)27(40)37-8-6-18(7-9-37)21-15-36(5)25-23(21)24(29(30,31)32)22(14-34-25)35-26(39)19-10-17(13-33)11-20(38)12-19/h10-12,14-16,18,38H,6-9H2,1-5H3,(H,35,39)/t16-/m0/s1.

What are the key properties of 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?

3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 555.60 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-5-hydroxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).