2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide

C29H26F2N4O2 — CID 135339412

IUPAC2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C29H26F2N4O2/c1-34-28(36)11-16-2-7-22(25(31)10-16)21-8-5-18(29(37)35-20-6-9-27(35)26(33)14-20)12-23(21)17-3-4-19(15-32)24(30)13-17/h2-5,7-8,10,12-13,20,26-27H,6,9,11,14,33H2,1H3,(H,34,36)/t20-,26+,27+/m1/s1
InChIKeyFBUNAXNUAITMKV-PHXCCWLDSA-N
MW500.55 g/mol
LogP4.16
Rot. Bonds5

About 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide

2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide (PubChem CID 135339412) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide
PubChem CID135339412
Molecular FormulaC29H26F2N4O2
Molecular Weight500.55 g/mol
Exact Mass500.20
IUPAC Name2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C29H26F2N4O2/c1-34-28(36)11-16-2-7-22(25(31)10-16)21-8-5-18(29(37)35-20-6-9-27(35)26(33)14-20)12-23(21)17-3-4-19(15-32)24(30)13-17/h2-5,7-8,10,12-13,20,26-27H,6,9,11,14,33H2,1H3,(H,34,36)/t20-,26+,27+/m1/s1
InChIKeyFBUNAXNUAITMKV-PHXCCWLDSA-N
XLogP4.16
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide (CID 135339412) is 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide is CNC(=O)Cc1ccc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide?
The InChIKey is FBUNAXNUAITMKV-PHXCCWLDSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c1-34-28(36)11-16-2-7-22(25(31)10-16)21-8-5-18(29(37)35-20-6-9-27(35)26(33)14-20)12-23(21)17-3-4-19(15-32)24(30)13-17/h2-5,7-8,10,12-13,20,26-27H,6,9,11,14,33H2,1H3,(H,34,36)/t20-,26+,27+/m1/s1.
What are the key properties of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide?
2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide has a molecular weight of 500.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]-N-methylacetamide is sourced from PubChem (CID 135339412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).