(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C34H33F3N4O4 — CID 58286534

IUPAC(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(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(-c2cccc(OC(F)(F)F)c2)cn1
InChIInChI=1S/C34H33F3N4O4/c1-33(2,3)26(16-30(42)29-14-21-7-4-5-10-27(21)39-29)31(43)40-18-24-15-23(40)19-41(24)32(44)28-12-11-22(17-38-28)20-8-6-9-25(13-20)45-34(35,36)37/h4-14,17,23-24,26,39H,15-16,18-19H2,1-3H3/t23-,24-,26+/m0/s1
InChIKeyHLWAASPMWRKZOV-KYPHJKQUSA-N
MW618.66 g/mol
LogP6.49
Rot. Bonds7

About (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286534) 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-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
PubChem CID58286534
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-[3-(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(-c2cccc(OC(F)(F)F)c2)cn1
InChIInChI=1S/C34H33F3N4O4/c1-33(2,3)26(16-30(42)29-14-21-7-4-5-10-27(21)39-29)31(43)40-18-24-15-23(40)19-41(24)32(44)28-12-11-22(17-38-28)20-8-6-9-25(13-20)45-34(35,36)37/h4-14,17,23-24,26,39H,15-16,18-19H2,1-3H3/t23-,24-,26+/m0/s1
InChIKeyHLWAASPMWRKZOV-KYPHJKQUSA-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-[3-(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

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600565
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
(+-)-1,2,8,8a-Tetrahydro-2-((5-methoxy-1H-indol-2-yl)carbonyl)-7-methylcyclopropa(c)pyrrolo(3,2-e)indol-4(5H)-one
CID 149697
methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888154
5-methoxy-N,N-bis(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
CID 2809798
2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705079
(6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600445
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one
CID 122600452
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one
CID 122600455
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
CID 122600458
(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600461
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286534) is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(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-[3-(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-[3-(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(-c2cccc(OC(F)(F)F)c2)cn1.
What is the InChIKey of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The InChIKey is HLWAASPMWRKZOV-KYPHJKQUSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-33(2,3)26(16-30(42)29-14-21-7-4-5-10-27(21)39-29)31(43)40-18-24-15-23(40)19-41(24)32(44)28-12-11-22(17-38-28)20-8-6-9-25(13-20)45-34(35,36)37/h4-14,17,23-24,26,39H,15-16,18-19H2,1-3H3/t23-,24-,26+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[3-(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-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).