[2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate

C36H33F3N6O5 — CID 67215549

IUPAC[2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)[C@H](NC(=O)c1[nH]c2ccccc2c1OC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1
InChIInChI=1S/C36H33F3N6O5/c1-35(2,3)30(43-31(46)28-29(50-34(49)36(37,38)39)24-6-4-5-7-26(24)42-28)33(48)45-18-22-16-23(45)17-44(22)32(47)27-15-21-14-20(8-9-25(21)41-27)19-10-12-40-13-11-19/h4-15,22-23,30,41-42H,16-18H2,1-3H3,(H,43,46)/t22-,23-,30+/m0/s1
InChIKeyJZTYXQQDLQLNMY-ZTNZZFSWSA-N
MW686.69 g/mol
LogP5.45
Rot. Bonds6

About [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate

[2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 67215549) has the molecular formula C36H33F3N6O5 and a molecular weight of 686.69 g/mol. Its IUPAC name is [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate
PubChem CID67215549
Molecular FormulaC36H33F3N6O5
Molecular Weight686.69 g/mol
Exact Mass686.25
IUPAC Name[2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)[C@H](NC(=O)c1[nH]c2ccccc2c1OC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1
InChIInChI=1S/C36H33F3N6O5/c1-35(2,3)30(43-31(46)28-29(50-34(49)36(37,38)39)24-6-4-5-7-26(24)42-28)33(48)45-18-22-16-23(45)17-44(22)32(47)27-15-21-14-20(8-9-25(21)41-27)19-10-12-40-13-11-19/h4-15,22-23,30,41-42H,16-18H2,1-3H3,(H,43,46)/t22-,23-,30+/m0/s1
InChIKeyJZTYXQQDLQLNMY-ZTNZZFSWSA-N
XLogP5.45
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate (CID 67215549) is [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate is CC(C)(C)[C@H](NC(=O)c1[nH]c2ccccc2c1OC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1.
What is the InChIKey of [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is JZTYXQQDLQLNMY-ZTNZZFSWSA-N. The full InChI is InChI=1S/C36H33F3N6O5/c1-35(2,3)30(43-31(46)28-29(50-34(49)36(37,38)39)24-6-4-5-7-26(24)42-28)33(48)45-18-22-16-23(45)17-44(22)32(47)27-15-21-14-20(8-9-25(21)41-27)19-10-12-40-13-11-19/h4-15,22-23,30,41-42H,16-18H2,1-3H3,(H,43,46)/t22-,23-,30+/m0/s1.
What are the key properties of [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate?
[2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 686.69 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(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]carbamoyl]-1H-indol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67215549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).