(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C34H33F3N4O4 — CID 58286569

IUPAC(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C34H33F3N4O4/c1-33(2,3)25(16-29(42)28-14-20-8-4-6-10-26(20)39-28)31(43)40-18-23-15-22(40)19-41(23)32(44)27-13-12-21(17-38-27)24-9-5-7-11-30(24)45-34(35,36)37/h4-14,17,22-23,25,39H,15-16,18-19H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyKJAZTFXZYMJVCU-SONWIMMPSA-N
MW618.66 g/mol
LogP6.49
Rot. Bonds7

About (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286569) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
PubChem CID58286569
Molecular FormulaC34H33F3N4O4
Molecular Weight618.66 g/mol
Exact Mass618.25
IUPAC Name(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C34H33F3N4O4/c1-33(2,3)25(16-29(42)28-14-20-8-4-6-10-26(20)39-28)31(43)40-18-23-15-22(40)19-41(23)32(44)27-13-12-21(17-38-27)24-9-5-7-11-30(24)45-34(35,36)37/h4-14,17,22-23,25,39H,15-16,18-19H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyKJAZTFXZYMJVCU-SONWIMMPSA-N
XLogP6.49
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione with MolForge

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Related Compounds

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CID 149697
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CID 10458218
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propan-2-yl]-2-methylpropanamide
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CID 122600501
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CID 122600608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286569) is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The InChIKey is KJAZTFXZYMJVCU-SONWIMMPSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-33(2,3)25(16-29(42)28-14-20-8-4-6-10-26(20)39-28)31(43)40-18-23-15-22(40)19-41(23)32(44)27-13-12-21(17-38-27)24-9-5-7-11-30(24)45-34(35,36)37/h4-14,17,22-23,25,39H,15-16,18-19H2,1-3H3/t22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 618.66 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).