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,N-dimethylacetamide

C33H31F2N5O2 — CID 135339506

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,N-dimethylacetamide
SMILESCN(C)C(=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/C33H31F2N5O2/c1-38(2)32(41)12-21-17-39(3)31-15-28(35)26(14-25(21)31)23-8-6-19(33(42)40-22-7-9-30(40)29(37)13-22)10-24(23)18-4-5-20(16-36)27(34)11-18/h4-6,8,10-11,14-15,17,22,29-30H,7,9,12-13,37H2,1-3H3/t22-,29+,30+/m1/s1
InChIKeyZXFZHCKLVQKIPL-RMFLJMRMSA-N
MW567.64 g/mol
LogP5.00
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,N-dimethylacetamide

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,N-dimethylacetamide (PubChem CID 135339506) has the molecular formula C33H31F2N5O2 and a molecular weight of 567.64 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,N-dimethylacetamide.

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,N-dimethylacetamide
PubChem CID135339506
Molecular FormulaC33H31F2N5O2
Molecular Weight567.64 g/mol
Exact Mass567.24
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,N-dimethylacetamide
SMILESCN(C)C(=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/C33H31F2N5O2/c1-38(2)32(41)12-21-17-39(3)31-15-28(35)26(14-25(21)31)23-8-6-19(33(42)40-22-7-9-30(40)29(37)13-22)10-24(23)18-4-5-20(16-36)27(34)11-18/h4-6,8,10-11,14-15,17,22,29-30H,7,9,12-13,37H2,1-3H3/t22-,29+,30+/m1/s1
InChIKeyZXFZHCKLVQKIPL-RMFLJMRMSA-N
XLogP5.00
TPSA95.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
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,N-dimethylacetamide 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,N-dimethylacetamide?
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,N-dimethylacetamide (CID 135339506) 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,N-dimethylacetamide.
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,N-dimethylacetamide?
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,N-dimethylacetamide is CN(C)C(=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,N-dimethylacetamide?
The InChIKey is ZXFZHCKLVQKIPL-RMFLJMRMSA-N. The full InChI is InChI=1S/C33H31F2N5O2/c1-38(2)32(41)12-21-17-39(3)31-15-28(35)26(14-25(21)31)23-8-6-19(33(42)40-22-7-9-30(40)29(37)13-22)10-24(23)18-4-5-20(16-36)27(34)11-18/h4-6,8,10-11,14-15,17,22,29-30H,7,9,12-13,37H2,1-3H3/t22-,29+,30+/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,N-dimethylacetamide?
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,N-dimethylacetamide has a molecular weight of 567.64 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 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,N-dimethylacetamide is sourced from PubChem (CID 135339506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).