N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

C37H39ClFN7O2 — CID 154593850

About N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 154593850) has the molecular formula C37H39ClFN7O2 and a molecular weight of 668.22 g/mol. Its IUPAC name is N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 154593850
• Molecular Formula: C37H39ClFN7O2
• Molecular Weight: 668.22 g/mol
• Exact Mass: 667.28
• IUPAC Name: N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CC(=O)NC12CC(CCn3c(C#N)cc4c(C)c(CN5CCC6CN(c7nccnc7Oc7ccc(F)cc7Cl)CC6C5)ccc43)(C1)C2
• InChI: InChI=1S/C37H39ClFN7O2/c1-23-25(3-5-32-30(23)14-29(15-40)46(32)12-8-36-20-37(21-36,22-36)43-24(2)47)16-44-11-7-26-18-45(19-27(26)17-44)34-35(42-10-9-41-34)48-33-6-4-28(39)13-31(33)38/h3-6,9-10,13-14,26-27H,7-8,11-12,16-22H2,1-2H3,(H,43,47)
• InChIKey: QTJYIBFDKZLIIP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.22
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 154593850) is N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is CC(=O)NC12CC(CCn3c(C#N)cc4c(C)c(CN5CCC6CN(c7nccnc7Oc7ccc(F)cc7Cl)CC6C5)ccc43)(C1)C2.

What is the InChIKey of N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is QTJYIBFDKZLIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN7O2/c1-23-25(3-5-32-30(23)14-29(15-40)46(32)12-8-36-20-37(21-36,22-36)43-24(2)47)16-44-11-7-26-18-45(19-27(26)17-44)34-35(42-10-9-41-34)48-33-6-4-28(39)13-31(33)38/h3-6,9-10,13-14,26-27H,7-8,11-12,16-22H2,1-2H3,(H,43,47).

What are the key properties of N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 668.22 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 154593850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).