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

C32H29F2N5O2 — CID 135339666

IUPAC2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cn(C)c2cc(F)c(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)cc12
InChIInChI=1S/C32H29F2N5O2/c1-37-31(40)11-20-16-38(2)30-14-27(34)25(13-24(20)30)22-7-5-18(32(41)39-21-6-8-29(39)28(36)12-21)9-23(22)17-3-4-19(15-35)26(33)10-17/h3-5,7,9-10,13-14,16,21,28-29H,6,8,11-12,36H2,1-2H3,(H,37,40)/t21-,28+,29+/m1/s1
InChIKeyBQAPADVWSPYHIW-AUDJAPFVSA-N
MW553.61 g/mol
LogP4.65
Rot. Bonds5

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

2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide (PubChem CID 135339666) has the molecular formula C32H29F2N5O2 and a molecular weight of 553.61 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-fluoro-1-methylindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide
PubChem CID135339666
Molecular FormulaC32H29F2N5O2
Molecular Weight553.61 g/mol
Exact Mass553.23
IUPAC Name2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cn(C)c2cc(F)c(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)cc12
InChIInChI=1S/C32H29F2N5O2/c1-37-31(40)11-20-16-38(2)30-14-27(34)25(13-24(20)30)22-7-5-18(32(41)39-21-6-8-29(39)28(36)12-21)9-23(22)17-3-4-19(15-35)26(33)10-17/h3-5,7,9-10,13-14,16,21,28-29H,6,8,11-12,36H2,1-2H3,(H,37,40)/t21-,28+,29+/m1/s1
InChIKeyBQAPADVWSPYHIW-AUDJAPFVSA-N
XLogP4.65
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide with MolForge

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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-fluoro-1-methylindol-3-yl]-N-methylacetamide?
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-fluoro-1-methylindol-3-yl]-N-methylacetamide (CID 135339666) is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide.
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-fluoro-1-methylindol-3-yl]-N-methylacetamide?
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-fluoro-1-methylindol-3-yl]-N-methylacetamide is CNC(=O)Cc1cn(C)c2cc(F)c(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)cc12.
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-fluoro-1-methylindol-3-yl]-N-methylacetamide?
The InChIKey is BQAPADVWSPYHIW-AUDJAPFVSA-N. The full InChI is InChI=1S/C32H29F2N5O2/c1-37-31(40)11-20-16-38(2)30-14-27(34)25(13-24(20)30)22-7-5-18(32(41)39-21-6-8-29(39)28(36)12-21)9-23(22)17-3-4-19(15-35)26(33)10-17/h3-5,7,9-10,13-14,16,21,28-29H,6,8,11-12,36H2,1-2H3,(H,37,40)/t21-,28+,29+/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-fluoro-1-methylindol-3-yl]-N-methylacetamide?
2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]-N-methylacetamide has a molecular weight of 553.61 g/mol, XLogP of 4.65, 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-fluoro-1-methylindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 135339666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).