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

C30H34F3N5O3 — CID 118977579

About 3-cyano-4-methoxy-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-4-methoxy-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 118977579) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-cyano-4-methoxy-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-4-methoxy-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: 118977579
• Molecular Formula: C30H34F3N5O3
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: 3-cyano-4-methoxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)[C@H](C)C(C)(C)C)CC4)cn3C)c2C(F)(F)F)cc1C#N
• InChI: InChI=1S/C30H34F3N5O3/c1-17(29(2,3)4)28(40)38-11-9-18(10-12-38)21-16-37(5)26-24(21)25(30(31,32)33)22(15-35-26)36-27(39)19-7-8-23(41-6)20(13-19)14-34/h7-8,13,15-18H,9-12H2,1-6H3,(H,36,39)/t17-/m0/s1
• InChIKey: GBYBDVOKMPARJO-KRWDZBQOSA-N
• XLogP: 6.11
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-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-4-methoxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977579) is 3-cyano-4-methoxy-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-4-methoxy-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-4-methoxy-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide is COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)[C@H](C)C(C)(C)C)CC4)cn3C)c2C(F)(F)F)cc1C#N.

What is the InChIKey of 3-cyano-4-methoxy-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 GBYBDVOKMPARJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-17(29(2,3)4)28(40)38-11-9-18(10-12-38)21-16-37(5)26-24(21)25(30(31,32)33)22(15-35-26)36-27(39)19-7-8-23(41-6)20(13-19)14-34/h7-8,13,15-18H,9-12H2,1-6H3,(H,36,39)/t17-/m0/s1.

What are the key properties of 3-cyano-4-methoxy-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-4-methoxy-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 569.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-methoxy-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 118977579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).