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

C33H33FN4O3 — CID 58286460

IUPAC(2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C33H33FN4O3/c1-33(2,3)26(16-30(39)29-14-22-13-23(34)10-12-27(22)36-29)31(40)37-18-25-15-24(37)19-38(25)32(41)28-11-9-21(17-35-28)20-7-5-4-6-8-20/h4-14,17,24-26,36H,15-16,18-19H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyKJSHCHOGUFXXBW-KKUQBAQOSA-N
MW552.65 g/mol
LogP5.73
Rot. Bonds6

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

(2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286460) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
PubChem CID58286460
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name(2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C33H33FN4O3/c1-33(2,3)26(16-30(39)29-14-22-13-23(34)10-12-27(22)36-29)31(40)37-18-25-15-24(37)19-38(25)32(41)28-11-9-21(17-35-28)20-7-5-4-6-8-20/h4-14,17,24-26,36H,15-16,18-19H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyKJSHCHOGUFXXBW-KKUQBAQOSA-N
XLogP5.73
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286460) is (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-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-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The InChIKey is KJSHCHOGUFXXBW-KKUQBAQOSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-33(2,3)26(16-30(39)29-14-22-13-23(34)10-12-27(22)36-29)31(40)37-18-25-15-24(37)19-38(25)32(41)28-11-9-21(17-35-28)20-7-5-4-6-8-20/h4-14,17,24-26,36H,15-16,18-19H2,1-3H3/t24-,25-,26+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
(2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 552.65 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(5-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).