2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide

C30H25F2N5O2 — CID 135339593

About 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide

2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide (PubChem CID 135339593) has the molecular formula C30H25F2N5O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide
• PubChem CID: 135339593
• Molecular Formula: C30H25F2N5O2
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3ccn(CC(N)=O)c3cc2F)cc1F
• InChI: InChI=1S/C30H25F2N5O2/c31-24-11-16(1-2-19(24)14-33)22-10-18(30(39)37-20-4-6-27(37)26(34)12-20)3-5-21(22)23-9-17-7-8-36(15-29(35)38)28(17)13-25(23)32/h1-3,5,7-11,13,20,26-27H,4,6,12,15,34H2,(H2,35,38)/t20-,26+,27+/m1/s1
• InChIKey: HXYPMPCHSVKGOL-PHXCCWLDSA-N
• XLogP: 4.31
• TPSA: 118.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide?

The IUPAC name of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide (CID 135339593) is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide.

What is the SMILES notation for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide?

The canonical SMILES for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide is N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3ccn(CC(N)=O)c3cc2F)cc1F.

What is the InChIKey of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide?

The InChIKey is HXYPMPCHSVKGOL-PHXCCWLDSA-N. The full InChI is InChI=1S/C30H25F2N5O2/c31-24-11-16(1-2-19(24)14-33)22-10-18(30(39)37-20-4-6-27(37)26(34)12-20)3-5-21(22)23-9-17-7-8-36(15-29(35)38)28(17)13-25(23)32/h1-3,5,7-11,13,20,26-27H,4,6,12,15,34H2,(H2,35,38)/t20-,26+,27+/m1/s1.

What are the key properties of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide?

2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide has a molecular weight of 525.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]acetamide is sourced from PubChem (CID 135339593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).