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

C32H32FN5O3 — CID 58286401

IUPAC(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-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(-c2ncccc2F)cn1
InChIInChI=1S/C32H32FN5O3/c1-32(2,3)23(15-28(39)27-13-19-7-4-5-9-25(19)36-27)30(40)37-17-22-14-21(37)18-38(22)31(41)26-11-10-20(16-35-26)29-24(33)8-6-12-34-29/h4-13,16,21-23,36H,14-15,17-18H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyHZNOEVUEJUQVAH-RJGXRXQPSA-N
MW553.64 g/mol
LogP5.12
Rot. Bonds6

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

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286401) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
PubChem CID58286401
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-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(-c2ncccc2F)cn1
InChIInChI=1S/C32H32FN5O3/c1-32(2,3)23(15-28(39)27-13-19-7-4-5-9-25(19)36-27)30(40)37-17-22-14-21(37)18-38(22)31(41)26-11-10-20(16-35-26)29-24(33)8-6-12-34-29/h4-13,16,21-23,36H,14-15,17-18H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyHZNOEVUEJUQVAH-RJGXRXQPSA-N
XLogP5.12
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-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-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286401) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-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(-c2ncccc2F)cn1.
What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The InChIKey is HZNOEVUEJUQVAH-RJGXRXQPSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-32(2,3)23(15-28(39)27-13-19-7-4-5-9-25(19)36-27)30(40)37-17-22-14-21(37)18-38(22)31(41)26-11-10-20(16-35-26)29-24(33)8-6-12-34-29/h4-13,16,21-23,36H,14-15,17-18H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 553.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3-fluoro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).