5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide

C28H34ClFN4O2 — CID 118977649

About 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide

5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide (PubChem CID 118977649) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide
• PubChem CID: 118977649
• Molecular Formula: C28H34ClFN4O2
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.24
• IUPAC Name: 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide
• SMILES: Cc1c(NC(=O)c2cc(Cl)ccc2F)cnc2c1c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C
• InChI: InChI=1S/C28H34ClFN4O2/c1-16-23(32-26(35)20-13-19(29)7-8-22(20)30)14-31-25-24(16)21(15-33(25)6)18-9-11-34(12-10-18)27(36)17(2)28(3,4)5/h7-8,13-15,17-18H,9-12H2,1-6H3,(H,32,35)/t17-/m0/s1
• InChIKey: FLUGHOHRVLZJSF-KRWDZBQOSA-N
• XLogP: 6.31
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide?

The IUPAC name of 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide (CID 118977649) is 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide?

The canonical SMILES for 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide is Cc1c(NC(=O)c2cc(Cl)ccc2F)cnc2c1c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C.

What is the InChIKey of 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide?

The InChIKey is FLUGHOHRVLZJSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H34ClFN4O2/c1-16-23(32-26(35)20-13-19(29)7-8-22(20)30)14-31-25-24(16)21(15-33(25)6)18-9-11-34(12-10-18)27(36)17(2)28(3,4)5/h7-8,13-15,17-18H,9-12H2,1-6H3,(H,32,35)/t17-/m0/s1.

What are the key properties of 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide?

5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide has a molecular weight of 513.06 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 118977649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).