N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C36H35F3N6O5 — CID 44624326

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34N6O3.C2HF3O2/c1-34(2,3)30(38-31(41)28-15-22-6-4-5-7-26(22)36-28)33(43)40-19-24-17-25(40)18-39(24)32(42)29-16-23-14-21(8-9-27(23)37-29)20-10-12-35-13-11-20;3-2(4,5)1(6)7/h4-16,24-25,30,36-37H,17-19H2,1-3H3,(H,38,41);(H,6,7)/t24-,25-,30+;/m0./s1
InChIKeyHWQFVIMZWCNPBH-BNULBCEQSA-N
MW688.71 g/mol
LogP5.61
Rot. Bonds5

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44624326) has the molecular formula C36H35F3N6O5 and a molecular weight of 688.71 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44624326
Molecular FormulaC36H35F3N6O5
Molecular Weight688.71 g/mol
Exact Mass688.26
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34N6O3.C2HF3O2/c1-34(2,3)30(38-31(41)28-15-22-6-4-5-7-26(22)36-28)33(43)40-19-24-17-25(40)18-39(24)32(42)29-16-23-14-21(8-9-27(23)37-29)20-10-12-35-13-11-20;3-2(4,5)1(6)7/h4-16,24-25,30,36-37H,17-19H2,1-3H3,(H,38,41);(H,6,7)/t24-,25-,30+;/m0./s1
InChIKeyHWQFVIMZWCNPBH-BNULBCEQSA-N
XLogP5.61
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44624326) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWQFVIMZWCNPBH-BNULBCEQSA-N. The full InChI is InChI=1S/C34H34N6O3.C2HF3O2/c1-34(2,3)30(38-31(41)28-15-22-6-4-5-7-26(22)36-28)33(43)40-19-24-17-25(40)18-39(24)32(42)29-16-23-14-21(8-9-27(23)37-29)20-10-12-35-13-11-20;3-2(4,5)1(6)7/h4-16,24-25,30,36-37H,17-19H2,1-3H3,(H,38,41);(H,6,7)/t24-,25-,30+;/m0./s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 688.71 g/mol, XLogP of 5.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44624326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).